(2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid

C16H22N2O4 — CID 95389057

IUPAC(2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
SMILESCOc1ccc(NC(=O)C[C@H](CN2CCCC2)C(=O)O)cc1
InChIInChI=1S/C16H22N2O4/c1-22-14-6-4-13(5-7-14)17-15(19)10-12(16(20)21)11-18-8-2-3-9-18/h4-7,12H,2-3,8-11H2,1H3,(H,17,19)(H,20,21)/t12-/m1/s1
InChIKeyGVQMQTFDMJOTSB-GFCCVEGCSA-N
MW306.36 g/mol
LogP1.82
Rot. Bonds7

About (2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid

(2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid (PubChem CID 95389057) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
PubChem CID95389057
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
SMILESCOc1ccc(NC(=O)C[C@H](CN2CCCC2)C(=O)O)cc1
InChIInChI=1S/C16H22N2O4/c1-22-14-6-4-13(5-7-14)17-15(19)10-12(16(20)21)11-18-8-2-3-9-18/h4-7,12H,2-3,8-11H2,1H3,(H,17,19)(H,20,21)/t12-/m1/s1
InChIKeyGVQMQTFDMJOTSB-GFCCVEGCSA-N
XLogP1.82
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 53369132
(2R)-4-(4-methoxyanilino)-4-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]butanoic acid
CID 95858871
(2S)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 95390672
(2R)-4-(1H-indol-6-ylamino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 96557064
2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 52996918
(2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95859297
2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 53370671
(2S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 95390241
(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 52902445
(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52902827
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid
CID 95389358

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid?
The IUPAC name of (2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid (CID 95389057) is (2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid.
What is the SMILES notation for (2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid?
The canonical SMILES for (2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid is COc1ccc(NC(=O)C[C@H](CN2CCCC2)C(=O)O)cc1.
What is the InChIKey of (2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid?
The InChIKey is GVQMQTFDMJOTSB-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-22-14-6-4-13(5-7-14)17-15(19)10-12(16(20)21)11-18-8-2-3-9-18/h4-7,12H,2-3,8-11H2,1H3,(H,17,19)(H,20,21)/t12-/m1/s1.
What are the key properties of (2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid?
(2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid is sourced from PubChem (CID 95389057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).