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

C17H18ClFN2O4 — CID 120514003

IUPAC(3S)-1-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)C2CC(=O)N(c3ccc(Cl)c(F)c3)C2)C1
InChIInChI=1S/C17H18ClFN2O4/c18-13-4-3-12(7-14(13)19)21-9-11(6-15(21)22)16(23)20-5-1-2-10(8-20)17(24)25/h3-4,7,10-11H,1-2,5-6,8-9H2,(H,24,25)/t10-,11?/m0/s1
InChIKeyKOXZRYBJWPEWHI-VUWPPUDQSA-N
MW368.79 g/mol
LogP2.16
Rot. Bonds3

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

(3S)-1-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid (PubChem CID 120514003) has the molecular formula C17H18ClFN2O4 and a molecular weight of 368.79 g/mol. Its IUPAC name is (3S)-1-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
PubChem CID120514003
Molecular FormulaC17H18ClFN2O4
Molecular Weight368.79 g/mol
Exact Mass368.09
IUPAC Name(3S)-1-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)C2CC(=O)N(c3ccc(Cl)c(F)c3)C2)C1
InChIInChI=1S/C17H18ClFN2O4/c18-13-4-3-12(7-14(13)19)21-9-11(6-15(21)22)16(23)20-5-1-2-10(8-20)17(24)25/h3-4,7,10-11H,1-2,5-6,8-9H2,(H,24,25)/t10-,11?/m0/s1
InChIKeyKOXZRYBJWPEWHI-VUWPPUDQSA-N
XLogP2.16
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.79
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136562
(3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 125149004
1-[1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 45340293
1-(3-fluoro-4-methylphenyl)-4-(3-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 42939807
1-(3,4-difluorophenyl)-4-(3-ethynylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 126822518
(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
(4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9351913
(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2304169
ethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 9352146
1-(4-chloro-3-fluorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidin-2-one
CID 154858900
1-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 120512252
1-[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 42655789

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid (CID 120514003) is (3S)-1-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)C2CC(=O)N(c3ccc(Cl)c(F)c3)C2)C1.
What is the InChIKey of (3S)-1-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is KOXZRYBJWPEWHI-VUWPPUDQSA-N. The full InChI is InChI=1S/C17H18ClFN2O4/c18-13-4-3-12(7-14(13)19)21-9-11(6-15(21)22)16(23)20-5-1-2-10(8-20)17(24)25/h3-4,7,10-11H,1-2,5-6,8-9H2,(H,24,25)/t10-,11?/m0/s1.
What are the key properties of (3S)-1-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 368.79 g/mol, XLogP of 2.16, 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-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 120514003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).