(3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid

C18H22N2O4 — CID 119136562

IUPAC(3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESCc1ccc(N2CC(C(=O)N3CCC[C@H](C(=O)O)C3)CC2=O)cc1
InChIInChI=1S/C18H22N2O4/c1-12-4-6-15(7-5-12)20-11-14(9-16(20)21)17(22)19-8-2-3-13(10-19)18(23)24/h4-7,13-14H,2-3,8-11H2,1H3,(H,23,24)/t13-,14?/m0/s1
InChIKeyRGEOVSJSTHUKNI-LSLKUGRBSA-N
MW330.38 g/mol
LogP1.67
Rot. Bonds3

About (3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid (PubChem CID 119136562) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
PubChem CID119136562
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESCc1ccc(N2CC(C(=O)N3CCC[C@H](C(=O)O)C3)CC2=O)cc1
InChIInChI=1S/C18H22N2O4/c1-12-4-6-15(7-5-12)20-11-14(9-16(20)21)17(22)19-8-2-3-13(10-19)18(23)24/h4-7,13-14H,2-3,8-11H2,1H3,(H,23,24)/t13-,14?/m0/s1
InChIKeyRGEOVSJSTHUKNI-LSLKUGRBSA-N
XLogP1.67
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 45340293
ethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 1241715
(3R)-1-[(3S)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 94830850
1-(4-methylphenyl)-4-[4-(3-methylpiperidine-1-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 17081750
(3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 125149004
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
(3S)-1-[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 124697232
(3R)-1-[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 124697224
(3S)-1-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 120514003
4-(piperidine-1-carbonyl)-1-(4-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 113189848
(4S)-4-[(3R)-3-methylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 92719146
1-(4-methylphenyl)-4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 43034008

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid (CID 119136562) is (3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid is Cc1ccc(N2CC(C(=O)N3CCC[C@H](C(=O)O)C3)CC2=O)cc1.
What is the InChIKey of (3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is RGEOVSJSTHUKNI-LSLKUGRBSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-12-4-6-15(7-5-12)20-11-14(9-16(20)21)17(22)19-8-2-3-13(10-19)18(23)24/h4-7,13-14H,2-3,8-11H2,1H3,(H,23,24)/t13-,14?/m0/s1.
What are the key properties of (3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119136562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).