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[(2R)-1-[(4-methylphenyl)amino]-1-oxopropan-2-yl],5-methylfuran-2-car

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摘 要: [(2R)-1-[(4-methylphenyl)amino]-1-oxopropan-2-yl],5-methylfuran-2-carboxylate,Canonical SMILES: CC1=CC=C(C=C1)NC(=O)C(C)OC(=O)C2=CC=C(O2)C,Isomeric SMILES: CC1=CC=C(C=C1)NC(=O)[C@@H](C)OC(=O)C2=CC=C(O2)C,InChI: InChI=1/C16H17NO4/c1-10-4-7-13(8-5-10)
[Synonyms]

[Structure]
 [(2R)-1-[(4-methylphenyl)amino]-1-oxopropan-2-yl],5-methylfuran-2-car

[ Properties Computed from Structure]
Molecular Weight287.31048 [g/mol]
Molecular FormulaC16H17NO4
XLogP2.6
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count2
Exact Mass287.115758
MonoIsotopic Mass287.115758
Topological Polar Surface Area68.5
Heavy Atom Count21
Formal Charge0
Complexity377
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [(2R)-1-[(4-methylphenyl)amino]-1-oxopropan-2-yl]
5-methylfuran-2-carboxylate
Canonical SMILES: CC1=CC=C(C=C1)NC(=O)C(C)OC(=O)C2=CC=C(O2)C
Isomeric SMILES: CC1=CC=C(C=C1)NC(=O)[C@@H](C)OC(=O)C2=CC=C(O2)C
InChI: InChI=1/C16H17NO4/c1-10-4-7-13(8-5-10)17-15(18)12(3)21-16(19)14-9-6-11
(2)20-14/h4-9,12H,1-3H3,(H,17,18)/t12-/m1/s1/f/h17H

 
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