(3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid

C17H27N3O2 — CID 97136190

IUPAC(3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)CCCN(Cc2cnc(CCCC)[nH]2)C1
InChIInChI=1S/C17H27N3O2/c1-3-5-7-15-18-11-14(19-15)12-20-10-6-9-17(13-20,8-4-2)16(21)22/h4,11H,2-3,5-10,12-13H2,1H3,(H,18,19)(H,21,22)/t17-/m1/s1
InChIKeyPYAKIJAKCVGJDX-QGZVFWFLSA-N
MW305.42 g/mol
LogP3.00
Rot. Bonds8

About (3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid

(3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 97136190) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID97136190
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)CCCN(Cc2cnc(CCCC)[nH]2)C1
InChIInChI=1S/C17H27N3O2/c1-3-5-7-15-18-11-14(19-15)12-20-10-6-9-17(13-20,8-4-2)16(21)22/h4,11H,2-3,5-10,12-13H2,1H3,(H,18,19)(H,21,22)/t17-/m1/s1
InChIKeyPYAKIJAKCVGJDX-QGZVFWFLSA-N
XLogP3.00
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97123144
[(3R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 25274405
(3R)-1-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97141674
(3R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97123160
(3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97137305
1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72899060
(4R,5S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane
CID 165427310
1-[(3-cyclopentylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72879340
1-[(3-cyclohexylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72931140
(3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
CID 56885703
(2R)-4-[(2-butyl-1H-imidazol-5-yl)methyl]-N,N,2-trimethylmorpholine-2-carboxamide
CID 124982186
(5R)-2-[(2-butyl-1H-imidazol-5-yl)methyl]-7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 95877011

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid (CID 97136190) is (3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid is C=CC[C@@]1(C(=O)O)CCCN(Cc2cnc(CCCC)[nH]2)C1.
What is the InChIKey of (3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is PYAKIJAKCVGJDX-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-3-5-7-15-18-11-14(19-15)12-20-10-6-9-17(13-20,8-4-2)16(21)22/h4,11H,2-3,5-10,12-13H2,1H3,(H,18,19)(H,21,22)/t17-/m1/s1.
What are the key properties of (3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
(3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 97136190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).