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

C18H21FN2O4 — CID 129402129

IUPAC1-[(3S)-1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
SMILESCc1cc(N2C[C@@H](C(=O)N3CCC(C(=O)O)CC3)CC2=O)ccc1F
InChIInChI=1S/C18H21FN2O4/c1-11-8-14(2-3-15(11)19)21-10-13(9-16(21)22)17(23)20-6-4-12(5-7-20)18(24)25/h2-3,8,12-13H,4-7,9-10H2,1H3,(H,24,25)/t13-/m0/s1
InChIKeyJJLXYYVESATWAE-ZDUSSCGKSA-N
MW348.37 g/mol
LogP1.81
Rot. Bonds3

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

1-[(3S)-1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid (PubChem CID 129402129) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is 1-[(3S)-1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3S)-1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
PubChem CID129402129
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Name1-[(3S)-1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
SMILESCc1cc(N2C[C@@H](C(=O)N3CCC(C(=O)O)CC3)CC2=O)ccc1F
InChIInChI=1S/C18H21FN2O4/c1-11-8-14(2-3-15(11)19)21-10-13(9-16(21)22)17(23)20-6-4-12(5-7-20)18(24)25/h2-3,8,12-13H,4-7,9-10H2,1H3,(H,24,25)/t13-/m0/s1
InChIKeyJJLXYYVESATWAE-ZDUSSCGKSA-N
XLogP1.81
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 120512252
1-(4-fluoro-3-methylphenyl)-4-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 110020269
(3R)-1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378747
1-[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 42655789
1-(3,4-dimethylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 6461557
(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2304169
4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 90631715
1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 119136682
1-(3-fluoro-4-methylphenyl)-4-(3-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 42939807
(4S)-4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 41168133
4-(4-cyclopropylidenepiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 121186906
1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 6497629

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3S)-1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid (CID 129402129) is 1-[(3S)-1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3S)-1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3S)-1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid is Cc1cc(N2C[C@@H](C(=O)N3CCC(C(=O)O)CC3)CC2=O)ccc1F.
What is the InChIKey of 1-[(3S)-1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is JJLXYYVESATWAE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21FN2O4/c1-11-8-14(2-3-15(11)19)21-10-13(9-16(21)22)17(23)20-6-4-12(5-7-20)18(24)25/h2-3,8,12-13H,4-7,9-10H2,1H3,(H,24,25)/t13-/m0/s1.
What are the key properties of 1-[(3S)-1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid?
1-[(3S)-1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 348.37 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 129402129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).