(2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid

C18H20FN3O3 — CID 95291524

IUPAC(2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
SMILESCn1cc([C@@H]2[C@H](C(=O)O)CCC(=O)N2CCc2cccc(F)c2)cn1
InChIInChI=1S/C18H20FN3O3/c1-21-11-13(10-20-21)17-15(18(24)25)5-6-16(23)22(17)8-7-12-3-2-4-14(19)9-12/h2-4,9-11,15,17H,5-8H2,1H3,(H,24,25)/t15-,17-/m1/s1
InChIKeyOVALCHAKGHCYSR-NVXWUHKLSA-N
MW345.37 g/mol
LogP2.17
Rot. Bonds5

About (2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid

(2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid (PubChem CID 95291524) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is (2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
PubChem CID95291524
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name(2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
SMILESCn1cc([C@@H]2[C@H](C(=O)O)CCC(=O)N2CCc2cccc(F)c2)cn1
InChIInChI=1S/C18H20FN3O3/c1-21-11-13(10-20-21)17-15(18(24)25)5-6-16(23)22(17)8-7-12-3-2-4-14(19)9-12/h2-4,9-11,15,17H,5-8H2,1H3,(H,24,25)/t15-,17-/m1/s1
InChIKeyOVALCHAKGHCYSR-NVXWUHKLSA-N
XLogP2.17
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(2-pyridin-3-ylethyl)piperidine-3-carboxylic acid
CID 95763670
(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 95291535
(2R,3R)-1-[2-(2-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291497
(2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95291437
(2S,3S)-2-(1-methylpyrazol-4-yl)-5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxylic acid
CID 95763675
(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
CID 95321612
(2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95291425
(2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95291406
(2S,3S)-2-(3-fluorophenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid
CID 95291456
(2S,3S)-1-(3-cyclopentyloxypropyl)-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291380
(2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid
CID 95276730
(2S,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291470

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid (CID 95291524) is (2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid is Cn1cc([C@@H]2[C@H](C(=O)O)CCC(=O)N2CCc2cccc(F)c2)cn1.
What is the InChIKey of (2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid?
The InChIKey is OVALCHAKGHCYSR-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-21-11-13(10-20-21)17-15(18(24)25)5-6-16(23)22(17)8-7-12-3-2-4-14(19)9-12/h2-4,9-11,15,17H,5-8H2,1H3,(H,24,25)/t15-,17-/m1/s1.
What are the key properties of (2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid?
(2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid has a molecular weight of 345.37 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 95291524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).