(2S,3S)-2-(3-fluorophenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid

C18H20FN3O3 — CID 95291456

IUPAC(2S,3S)-2-(3-fluorophenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCC(=O)N(CCCn2cccn2)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C18H20FN3O3/c19-14-5-1-4-13(12-14)17-15(18(24)25)6-7-16(23)22(17)11-3-10-21-9-2-8-20-21/h1-2,4-5,8-9,12,15,17H,3,6-7,10-11H2,(H,24,25)/t15-,17+/m0/s1
InChIKeyPRQGIHRCDKBTFK-DOTOQJQBSA-N
MW345.37 g/mol
LogP2.48
Rot. Bonds6

About (2S,3S)-2-(3-fluorophenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid

(2S,3S)-2-(3-fluorophenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid (PubChem CID 95291456) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is (2S,3S)-2-(3-fluorophenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-(3-fluorophenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid
PubChem CID95291456
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name(2S,3S)-2-(3-fluorophenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCC(=O)N(CCCn2cccn2)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C18H20FN3O3/c19-14-5-1-4-13(12-14)17-15(18(24)25)6-7-16(23)22(17)11-3-10-21-9-2-8-20-21/h1-2,4-5,8-9,12,15,17H,3,6-7,10-11H2,(H,24,25)/t15-,17+/m0/s1
InChIKeyPRQGIHRCDKBTFK-DOTOQJQBSA-N
XLogP2.48
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-6-oxo-2-phenyl-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid
CID 95301325
(2S,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpiperidine-3-carboxylic acid
CID 95291466
(2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95291406
(2R,3R)-2-(2-methylphenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid
CID 95291505
(2R,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95291557
(2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95291425
(2R,3S)-1-(3-imidazol-1-ylpropyl)-6-oxo-2-phenylpiperidine-3-carboxylic acid
CID 95311627
(2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291524
2-(3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 56827365
2-[3-(difluoromethyl)phenyl]-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 115528867
(2R,3S)-6-oxo-2-phenyl-1-(2-pyridin-2-ylethyl)piperidine-3-carboxylic acid
CID 95282069
1-methyl-6-oxo-2-phenyl-N-(3-pyrazol-1-ylpropyl)piperidine-3-carboxamide
CID 56730488

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3-fluorophenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-(3-fluorophenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid (CID 95291456) is (2S,3S)-2-(3-fluorophenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-(3-fluorophenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-(3-fluorophenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCC(=O)N(CCCn2cccn2)[C@@H]1c1cccc(F)c1.
What is the InChIKey of (2S,3S)-2-(3-fluorophenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid?
The InChIKey is PRQGIHRCDKBTFK-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H20FN3O3/c19-14-5-1-4-13(12-14)17-15(18(24)25)6-7-16(23)22(17)11-3-10-21-9-2-8-20-21/h1-2,4-5,8-9,12,15,17H,3,6-7,10-11H2,(H,24,25)/t15-,17+/m0/s1.
What are the key properties of (2S,3S)-2-(3-fluorophenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid?
(2S,3S)-2-(3-fluorophenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid has a molecular weight of 345.37 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3-fluorophenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 95291456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).