1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid

C15H23N3O2 — CID 70717173

IUPAC1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
SMILESCC(C)=CCC1(C(=O)O)CCCN(Cc2ncc[nH]2)C1
InChIInChI=1S/C15H23N3O2/c1-12(2)4-6-15(14(19)20)5-3-9-18(11-15)10-13-16-7-8-17-13/h4,7-8H,3,5-6,9-11H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyOPADETVUKLPONG-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.43
Rot. Bonds5

About 1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid

1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid (PubChem CID 70717173) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
PubChem CID70717173
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
SMILESCC(C)=CCC1(C(=O)O)CCCN(Cc2ncc[nH]2)C1
InChIInChI=1S/C15H23N3O2/c1-12(2)4-6-15(14(19)20)5-3-9-18(11-15)10-13-16-7-8-17-13/h4,7-8H,3,5-6,9-11H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyOPADETVUKLPONG-UHFFFAOYSA-N
XLogP2.43
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.43
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)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 97119130
ethyl 1-(1H-imidazol-2-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
CID 45251716
(3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid
CID 97122700
[(3R)-3-(cyclopropylmethyl)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methanol
CID 97134124
3-(hydroxymethyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol
CID 130679869
(3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
CID 97140635
ethane;1-(1H-imidazol-2-ylmethyl)piperidine
CID 145119254
3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 86283128
1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
CID 72929349
(3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97123144
(3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97136190
[3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methanol
CID 45219253

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid (CID 70717173) is 1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid is CC(C)=CCC1(C(=O)O)CCCN(Cc2ncc[nH]2)C1.
What is the InChIKey of 1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The InChIKey is OPADETVUKLPONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-12(2)4-6-15(14(19)20)5-3-9-18(11-15)10-13-16-7-8-17-13/h4,7-8H,3,5-6,9-11H2,1-2H3,(H,16,17)(H,19,20).
What are the key properties of 1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid has a molecular weight of 277.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 70717173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).