(3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid

C13H19N3O2 — CID 97123144

IUPAC(3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)CCCN(Cc2cnc[nH]2)C1
InChIInChI=1S/C13H19N3O2/c1-2-4-13(12(17)18)5-3-6-16(9-13)8-11-7-14-10-15-11/h2,7,10H,1,3-6,8-9H2,(H,14,15)(H,17,18)/t13-/m0/s1
InChIKeyQZLPCHNTMVLOOD-ZDUSSCGKSA-N
MW249.31 g/mol
LogP1.65
Rot. Bonds5

About (3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid

(3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 97123144) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is (3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID97123144
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name(3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)CCCN(Cc2cnc[nH]2)C1
InChIInChI=1S/C13H19N3O2/c1-2-4-13(12(17)18)5-3-6-16(9-13)8-11-7-14-10-15-11/h2,7,10H,1,3-6,8-9H2,(H,14,15)(H,17,18)/t13-/m0/s1
InChIKeyQZLPCHNTMVLOOD-ZDUSSCGKSA-N
XLogP1.65
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid (CID 97123144) is (3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid is C=CC[C@]1(C(=O)O)CCCN(Cc2cnc[nH]2)C1.
What is the InChIKey of (3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is QZLPCHNTMVLOOD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-4-13(12(17)18)5-3-6-16(9-13)8-11-7-14-10-15-11/h2,7,10H,1,3-6,8-9H2,(H,14,15)(H,17,18)/t13-/m0/s1.
What are the key properties of (3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
(3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 97123144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).