1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid

C18H21FN2O4 — CID 129402132

IUPAC1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
SMILESCN1C(=O)C[C@H](C(=O)N2CCC(C(=O)O)CC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O4/c1-20-15(22)10-14(16(20)11-2-4-13(19)5-3-11)17(23)21-8-6-12(7-9-21)18(24)25/h2-5,12,14,16H,6-10H2,1H3,(H,24,25)/t14-,16+/m0/s1
InChIKeyQQATVPPYTUPNOT-GOEBONIOSA-N
MW348.37 g/mol
LogP1.67
Rot. Bonds3

About 1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid

1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid (PubChem CID 129402132) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is 1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
PubChem CID129402132
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Name1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
SMILESCN1C(=O)C[C@H](C(=O)N2CCC(C(=O)O)CC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O4/c1-20-15(22)10-14(16(20)11-2-4-13(19)5-3-11)17(23)21-8-6-12(7-9-21)18(24)25/h2-5,12,14,16H,6-10H2,1H3,(H,24,25)/t14-,16+/m0/s1
InChIKeyQQATVPPYTUPNOT-GOEBONIOSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 129402131
1-[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 120512274
5-(4-fluorophenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 71689611
(4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one
CID 95740508
(4R,5R)-5-(4-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 95740393
(3S)-1-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148744
(4R,5R)-5-(4-fluorophenyl)-1-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 124776857
(4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one
CID 97457246
(5S,6R)-6-(4-fluorophenyl)-1-methyl-5-(morpholine-4-carbonyl)piperidin-2-one
CID 97457697
(4R,5R)-1-methyl-5-(4-methylphenyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one
CID 97457264
2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 91654399
(4R,5R)-5-(3-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 95740527

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid (CID 129402132) is 1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid is CN1C(=O)C[C@H](C(=O)N2CCC(C(=O)O)CC2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is QQATVPPYTUPNOT-GOEBONIOSA-N. The full InChI is InChI=1S/C18H21FN2O4/c1-20-15(22)10-14(16(20)11-2-4-13(19)5-3-11)17(23)21-8-6-12(7-9-21)18(24)25/h2-5,12,14,16H,6-10H2,1H3,(H,24,25)/t14-,16+/m0/s1.
What are the key properties of 1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid?
1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 348.37 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 1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 129402132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).