(2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate

C16H20NO3- — CID 7023522

IUPAC(2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate
SMILESCCCCN1C(=O)CC[C@H](C(=O)[O-])[C@H]1c1ccccc1
InChIInChI=1S/C16H21NO3/c1-2-3-11-17-14(18)10-9-13(16(19)20)15(17)12-7-5-4-6-8-12/h4-8,13,15H,2-3,9-11H2,1H3,(H,19,20)/p-1/t13-,15+/m0/s1
InChIKeyKHXCQUSPYYEVLX-DZGCQCFKSA-M
MW274.34 g/mol
LogP1.52
Rot. Bonds5

About (2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate

(2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate (PubChem CID 7023522) has the molecular formula C16H20NO3- and a molecular weight of 274.34 g/mol. Its IUPAC name is (2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate
PubChem CID7023522
Molecular FormulaC16H20NO3-
Molecular Weight274.34 g/mol
Exact Mass274.14
IUPAC Name(2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate
SMILESCCCCN1C(=O)CC[C@H](C(=O)[O-])[C@H]1c1ccccc1
InChIInChI=1S/C16H21NO3/c1-2-3-11-17-14(18)10-9-13(16(19)20)15(17)12-7-5-4-6-8-12/h4-8,13,15H,2-3,9-11H2,1H3,(H,19,20)/p-1/t13-,15+/m0/s1
InChIKeyKHXCQUSPYYEVLX-DZGCQCFKSA-M
XLogP1.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate
CID 7094966
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 7130706
(2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 99119850
(5S,6S)-1-butyl-6-phenyl-5-phenylsulfanylpiperidin-2-one
CID 95091827
(2R,3R)-6-oxo-2-phenyl-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid
CID 95301325
(2S,3R)-1-ethyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 7188451
(5S,6R)-1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one
CID 95091830
(2R,3R)-1-(2-methoxyethyl)-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 7144611
2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic acid
CID 125132676
(5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one
CID 51931364
(2R,3S)-6-oxo-2-phenyl-1-(2-pyridin-2-ylethyl)piperidine-3-carboxylic acid
CID 95282069
(2R,3S)-1-(3-imidazol-1-ylpropyl)-6-oxo-2-phenylpiperidine-3-carboxylic acid
CID 95311627

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate?
The IUPAC name of (2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate (CID 7023522) is (2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate.
What is the SMILES notation for (2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate?
The canonical SMILES for (2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate is CCCCN1C(=O)CC[C@H](C(=O)[O-])[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate?
The InChIKey is KHXCQUSPYYEVLX-DZGCQCFKSA-M. The full InChI is InChI=1S/C16H21NO3/c1-2-3-11-17-14(18)10-9-13(16(19)20)15(17)12-7-5-4-6-8-12/h4-8,13,15H,2-3,9-11H2,1H3,(H,19,20)/p-1/t13-,15+/m0/s1.
What are the key properties of (2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate?
(2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate has a molecular weight of 274.34 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 7023522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).