(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide

C20H26N2O3 — CID 30535404

IUPAC(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide
SMILESC#CCNC(=O)[C@H]1CCC(=O)N(CCCC)[C@@H]1c1ccccc1OC
InChIInChI=1S/C20H26N2O3/c1-4-6-14-22-18(23)12-11-16(20(24)21-13-5-2)19(22)15-9-7-8-10-17(15)25-3/h2,7-10,16,19H,4,6,11-14H2,1,3H3,(H,21,24)/t16-,19+/m0/s1
InChIKeyCYVIHPAUSCZBPZ-QFBILLFUSA-N
MW342.44 g/mol
LogP2.52
Rot. Bonds7

About (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide

(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide (PubChem CID 30535404) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide
PubChem CID30535404
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide
SMILESC#CCNC(=O)[C@H]1CCC(=O)N(CCCC)[C@@H]1c1ccccc1OC
InChIInChI=1S/C20H26N2O3/c1-4-6-14-22-18(23)12-11-16(20(24)21-13-5-2)19(22)15-9-7-8-10-17(15)25-3/h2,7-10,16,19H,4,6,11-14H2,1,3H3,(H,21,24)/t16-,19+/m0/s1
InChIKeyCYVIHPAUSCZBPZ-QFBILLFUSA-N
XLogP2.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic acid
CID 125132676
3-[[(2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
CID 125118774
3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
CID 125118772
(2R,3R)-1-butyl-N-cyclopropyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 41045510
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 7130706
(2S,3R)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 9255593
1-butyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 46521607
1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 86796081
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide
CID 94065115
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 94144287
1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide
CID 46521632
(2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide
CID 94065116

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide (CID 30535404) is (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide is C#CCNC(=O)[C@H]1CCC(=O)N(CCCC)[C@@H]1c1ccccc1OC.
What is the InChIKey of (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide?
The InChIKey is CYVIHPAUSCZBPZ-QFBILLFUSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-4-6-14-22-18(23)12-11-16(20(24)21-13-5-2)19(22)15-9-7-8-10-17(15)25-3/h2,7-10,16,19H,4,6,11-14H2,1,3H3,(H,21,24)/t16-,19+/m0/s1.
What are the key properties of (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide?
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide is sourced from PubChem (CID 30535404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).