1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylic acid

C12H19N3O2 — CID 55109380

IUPAC1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCCn1ccnc1CN1CCCC(C(=O)O)C1
InChIInChI=1S/C12H19N3O2/c1-2-15-7-5-13-11(15)9-14-6-3-4-10(8-14)12(16)17/h5,7,10H,2-4,6,8-9H2,1H3,(H,16,17)
InChIKeyNRCFETWOUJWMOM-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.20
Rot. Bonds4

About 1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylic acid

1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 55109380) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylic acid
PubChem CID55109380
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCCn1ccnc1CN1CCCC(C(=O)O)C1
InChIInChI=1S/C12H19N3O2/c1-2-15-7-5-13-11(15)9-14-6-3-4-10(8-14)12(16)17/h5,7,10H,2-4,6,8-9H2,1H3,(H,16,17)
InChIKeyNRCFETWOUJWMOM-UHFFFAOYSA-N
XLogP1.20
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylic acid (CID 55109380) is 1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylic acid is CCn1ccnc1CN1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is NRCFETWOUJWMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-2-15-7-5-13-11(15)9-14-6-3-4-10(8-14)12(16)17/h5,7,10H,2-4,6,8-9H2,1H3,(H,16,17).
What are the key properties of 1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylic acid?
1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 55109380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).