(3S)-1-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid

C14H16N2O4 — CID 95132360

IUPAC(3S)-1-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCNC(=O)c1ccc(CN2C[C@@H](C(=O)O)CC2=O)cc1
InChIInChI=1S/C14H16N2O4/c1-15-13(18)10-4-2-9(3-5-10)7-16-8-11(14(19)20)6-12(16)17/h2-5,11H,6-8H2,1H3,(H,15,18)(H,19,20)/t11-/m0/s1
InChIKeyNQHGPMKUDCTDOY-NSHDSACASA-N
MW276.29 g/mol
LogP0.48
Rot. Bonds4

About (3S)-1-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 95132360) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (3S)-1-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID95132360
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(3S)-1-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCNC(=O)c1ccc(CN2C[C@@H](C(=O)O)CC2=O)cc1
InChIInChI=1S/C14H16N2O4/c1-15-13(18)10-4-2-9(3-5-10)7-16-8-11(14(19)20)6-12(16)17/h2-5,11H,6-8H2,1H3,(H,15,18)(H,19,20)/t11-/m0/s1
InChIKeyNQHGPMKUDCTDOY-NSHDSACASA-N
XLogP0.48
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691470
(3R)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 686357
(3R)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147002
methyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 50873960
4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzohydrazide
CID 63581482
1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641963
1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691429
1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690490
(3S)-N'-(4-fluorobenzoyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbohydrazide
CID 2460845
(3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94471729
5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 46109570

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 95132360) is (3S)-1-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid is CNC(=O)c1ccc(CN2C[C@@H](C(=O)O)CC2=O)cc1.
What is the InChIKey of (3S)-1-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is NQHGPMKUDCTDOY-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N2O4/c1-15-13(18)10-4-2-9(3-5-10)7-16-8-11(14(19)20)6-12(16)17/h2-5,11H,6-8H2,1H3,(H,15,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (3S)-1-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95132360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).