1-[(E)-but-2-enoyl]-3-propylpiperidine-3-carboxylic acid

C13H21NO3 — CID 55167032

IUPAC1-[(E)-but-2-enoyl]-3-propylpiperidine-3-carboxylic acid
SMILESC/C=C/C(=O)N1CCCC(CCC)(C(=O)O)C1
InChIInChI=1S/C13H21NO3/c1-3-6-11(15)14-9-5-8-13(10-14,7-4-2)12(16)17/h3,6H,4-5,7-10H2,1-2H3,(H,16,17)/b6-3+
InChIKeyJIHQEFGFNBVAOJ-ZZXKWVIFSA-N
MW239.31 g/mol
LogP2.06
Rot. Bonds4

About 1-[(E)-but-2-enoyl]-3-propylpiperidine-3-carboxylic acid

1-[(E)-but-2-enoyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 55167032) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-[(E)-but-2-enoyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-but-2-enoyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID55167032
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-[(E)-but-2-enoyl]-3-propylpiperidine-3-carboxylic acid
SMILESC/C=C/C(=O)N1CCCC(CCC)(C(=O)O)C1
InChIInChI=1S/C13H21NO3/c1-3-6-11(15)14-9-5-8-13(10-14,7-4-2)12(16)17/h3,6H,4-5,7-10H2,1-2H3,(H,16,17)/b6-3+
InChIKeyJIHQEFGFNBVAOJ-ZZXKWVIFSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(E)-but-2-enoyl]-3-propylpiperidine-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

1-[(E)-but-2-enoyl]piperidine-3-carboxylic acid
CID 24705580
1-(3-Methylbut-2-enoyl)piperidine-3-carboxylic acid
CID 43149207
1-[(E)-4-methylpent-2-enoyl]piperidine-3-carboxylic acid
CID 59745613
1-(3,3-Dimethylbutanoyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 68063357
methyl 1-[(E)-but-2-enoyl]piperidine-3-carboxylate
CID 70328171
1-(4,4-Dimethylpentanoyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 124178274
(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid
CID 138491068
1-[4-(Dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid
CID 138491070
2-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]acetic acid
CID 138491152
2-[1-[4-(Dimethylamino)but-2-enoyl]piperidin-4-yl]acetic acid
CID 138491154
lithium (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylate
CID 142547721
1-Acetyl-3-prop-2-enylpiperidine-3-carboxylic acid;2,2-dimethylpentane
CID 144129461

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enoyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(E)-but-2-enoyl]-3-propylpiperidine-3-carboxylic acid (CID 55167032) is 1-[(E)-but-2-enoyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-but-2-enoyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-but-2-enoyl]-3-propylpiperidine-3-carboxylic acid is C/C=C/C(=O)N1CCCC(CCC)(C(=O)O)C1.
What is the InChIKey of 1-[(E)-but-2-enoyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is JIHQEFGFNBVAOJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-6-11(15)14-9-5-8-13(10-14,7-4-2)12(16)17/h3,6H,4-5,7-10H2,1-2H3,(H,16,17)/b6-3+.
What are the key properties of 1-[(E)-but-2-enoyl]-3-propylpiperidine-3-carboxylic acid?
1-[(E)-but-2-enoyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enoyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 55167032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).