(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C12H13NO3 — CID 778085

IUPAC(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1
InChIInChI=1S/C12H13NO3/c1-8-2-4-10(5-3-8)13-7-9(12(15)16)6-11(13)14/h2-5,9H,6-7H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyLWBXWUBOAVLXAX-VIFPVBQESA-N
MW219.24 g/mol
LogP1.43
Rot. Bonds2

About (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 778085) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID778085
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1
InChIInChI=1S/C12H13NO3/c1-8-2-4-10(5-3-8)13-7-9(12(15)16)6-11(13)14/h2-5,9H,6-7H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyLWBXWUBOAVLXAX-VIFPVBQESA-N
XLogP1.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
CID 62303043
(3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136562
N,N-diethyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 84504205
1-(4-carbamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4914567
(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076155
(3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7232453
(3R)-1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378747
1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 46779179
(3R)-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 880261
5-oxo-1-(4-phenyldiazenylphenyl)pyrrolidine-3-carboxylic acid
CID 168691777
(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 83850738

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 778085) is (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid is Cc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1.
What is the InChIKey of (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is LWBXWUBOAVLXAX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13NO3/c1-8-2-4-10(5-3-8)13-7-9(12(15)16)6-11(13)14/h2-5,9H,6-7H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 778085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).