(3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid

C12H17NO3 — CID 81119200

IUPAC(3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid
SMILESC/C=C/C=CC(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C12H17NO3/c1-2-3-4-7-11(14)13-8-5-6-10(9-13)12(15)16/h2-4,7,10H,5-6,8-9H2,1H3,(H,15,16)/b3-2+,7-4?/t10-/m1/s1
InChIKeyYPFDEUDSRQRFRU-GOTJIHEXSA-N
MW223.27 g/mol
LogP1.44
Rot. Bonds3

About (3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid

(3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid (PubChem CID 81119200) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid
PubChem CID81119200
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid
SMILESC/C=C/C=CC(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C12H17NO3/c1-2-3-4-7-11(14)13-8-5-6-10(9-13)12(15)16/h2-4,7,10H,5-6,8-9H2,1H3,(H,15,16)/b3-2+,7-4?/t10-/m1/s1
InChIKeyYPFDEUDSRQRFRU-GOTJIHEXSA-N
XLogP1.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid 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

(2E,4E)-1-(3-aminopiperidin-1-yl)hexa-2,4-dien-1-one
CID 82234986
1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid
CID 138491070
1-acetylpiperidine-3-carboxylic acid
CID 14043896
(3S)-1-[(2E,4E)-hexa-2,4-dienoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 94638871
(3R)-1-[(2E,4E)-hexa-2,4-dienoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 94816093
1-(4-amino-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one
CID 79879745
1-acetylpiperidine-3-carboxylic acid;ethane
CID 143204854
(3S)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925278
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129
1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126794677
1-[3-(4-fluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 74313258
1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126784688

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid (CID 81119200) is (3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid is C/C=C/C=CC(=O)N1CCC[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid?
The InChIKey is YPFDEUDSRQRFRU-GOTJIHEXSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-3-4-7-11(14)13-8-5-6-10(9-13)12(15)16/h2-4,7,10H,5-6,8-9H2,1H3,(H,15,16)/b3-2+,7-4?/t10-/m1/s1.
What are the key properties of (3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid?
(3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81119200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).