(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate

C18H18NO4- — CID 6936206

IUPAC(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)[C@@H](CC(=O)[O-])Cc2ccccc2)cc1
InChIInChI=1S/C18H19NO4/c1-23-16-9-7-15(8-10-16)19-18(22)14(12-17(20)21)11-13-5-3-2-4-6-13/h2-10,14H,11-12H2,1H3,(H,19,22)(H,20,21)/p-1/t14-/m1/s1
InChIKeyRFLNRZZSHQGNNN-CQSZACIVSA-M
MW312.35 g/mol
LogP1.63
Rot. Bonds7

About (3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate

(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate (PubChem CID 6936206) has the molecular formula C18H18NO4- and a molecular weight of 312.35 g/mol. Its IUPAC name is (3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
PubChem CID6936206
Molecular FormulaC18H18NO4-
Molecular Weight312.35 g/mol
Exact Mass312.12
IUPAC Name(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)[C@@H](CC(=O)[O-])Cc2ccccc2)cc1
InChIInChI=1S/C18H19NO4/c1-23-16-9-7-15(8-10-16)19-18(22)14(12-17(20)21)11-13-5-3-2-4-6-13/h2-10,14H,11-12H2,1H3,(H,19,22)(H,20,21)/p-1/t14-/m1/s1
InChIKeyRFLNRZZSHQGNNN-CQSZACIVSA-M
XLogP1.63
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 4248992
2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
(3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 6967218
4-anilino-3-benzyl-4-oxobutanoic acid
CID 2909283
(3R)-3-[(3-methoxyphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 7329545
(3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 6940823
4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate
CID 91928788
(3R)-4-(2,5-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 7349075
(2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid
CID 768545
2-cyano-3-(4-methoxyphenyl)-N-phenylpropanamide
CID 15168845
(2R)-2-benzyl-4-hydrazinyl-N-(4-methylphenyl)-4-oxobutanamide
CID 6940528
(2S)-2-benzyl-4-hydrazinyl-N-(4-methylphenyl)-4-oxobutanamide
CID 6940527

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate?
The IUPAC name of (3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate (CID 6936206) is (3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate.
What is the SMILES notation for (3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate?
The canonical SMILES for (3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate is COc1ccc(NC(=O)[C@@H](CC(=O)[O-])Cc2ccccc2)cc1.
What is the InChIKey of (3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate?
The InChIKey is RFLNRZZSHQGNNN-CQSZACIVSA-M. The full InChI is InChI=1S/C18H19NO4/c1-23-16-9-7-15(8-10-16)19-18(22)14(12-17(20)21)11-13-5-3-2-4-6-13/h2-10,14H,11-12H2,1H3,(H,19,22)(H,20,21)/p-1/t14-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate?
(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate has a molecular weight of 312.35 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate is sourced from PubChem (CID 6936206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).