(2S,3S)-1-(3-cyclopentyloxypropyl)-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid

C18H27N3O4 — CID 95291380

IUPAC(2S,3S)-1-(3-cyclopentyloxypropyl)-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
SMILESCn1cc([C@@H]2[C@@H](C(=O)O)CCC(=O)N2CCCOC2CCCC2)cn1
InChIInChI=1S/C18H27N3O4/c1-20-12-13(11-19-20)17-15(18(23)24)7-8-16(22)21(17)9-4-10-25-14-5-2-3-6-14/h11-12,14-15,17H,2-10H2,1H3,(H,23,24)/t15-,17+/m0/s1
InChIKeyDXFKNXAQDWXSEP-DOTOQJQBSA-N
MW349.43 g/mol
LogP2.13
Rot. Bonds7

About (2S,3S)-1-(3-cyclopentyloxypropyl)-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid

(2S,3S)-1-(3-cyclopentyloxypropyl)-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid (PubChem CID 95291380) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is (2S,3S)-1-(3-cyclopentyloxypropyl)-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(3-cyclopentyloxypropyl)-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
PubChem CID95291380
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name(2S,3S)-1-(3-cyclopentyloxypropyl)-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
SMILESCn1cc([C@@H]2[C@@H](C(=O)O)CCC(=O)N2CCCOC2CCCC2)cn1
InChIInChI=1S/C18H27N3O4/c1-20-12-13(11-19-20)17-15(18(23)24)7-8-16(22)21(17)9-4-10-25-14-5-2-3-6-14/h11-12,14-15,17H,2-10H2,1H3,(H,23,24)/t15-,17+/m0/s1
InChIKeyDXFKNXAQDWXSEP-DOTOQJQBSA-N
XLogP2.13
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(2-pyridin-3-ylethyl)piperidine-3-carboxylic acid
CID 95763670
(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
CID 95321612
(2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291524
(2S,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291470
(2S,3S)-1-[2-(4-methylphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 95598877
(5R,6R)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one
CID 124840117
(2R,3R)-2-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 95763632
(2R,3S)-2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95291445
2-(6-methyl-3-pyridinyl)-6-oxo-1-propylpiperidine-3-carboxylic acid
CID 104823678
3-cyclohexyloxy-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 28720311

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(3-cyclopentyloxypropyl)-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-(3-cyclopentyloxypropyl)-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid (CID 95291380) is (2S,3S)-1-(3-cyclopentyloxypropyl)-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(3-cyclopentyloxypropyl)-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(3-cyclopentyloxypropyl)-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid is Cn1cc([C@@H]2[C@@H](C(=O)O)CCC(=O)N2CCCOC2CCCC2)cn1.
What is the InChIKey of (2S,3S)-1-(3-cyclopentyloxypropyl)-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid?
The InChIKey is DXFKNXAQDWXSEP-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-20-12-13(11-19-20)17-15(18(23)24)7-8-16(22)21(17)9-4-10-25-14-5-2-3-6-14/h11-12,14-15,17H,2-10H2,1H3,(H,23,24)/t15-,17+/m0/s1.
What are the key properties of (2S,3S)-1-(3-cyclopentyloxypropyl)-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid?
(2S,3S)-1-(3-cyclopentyloxypropyl)-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(3-cyclopentyloxypropyl)-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 95291380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).