2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]acetic acid;hydrochloride

C15H20ClN3O2 — CID 172884193

IUPAC2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)C[C@@H]1CCNC[C@@H]1Cc1nc2ccccc2[nH]1
InChIInChI=1S/C15H19N3O2.ClH/c19-15(20)8-10-5-6-16-9-11(10)7-14-17-12-3-1-2-4-13(12)18-14;/h1-4,10-11,16H,5-9H2,(H,17,18)(H,19,20);1H/t10-,11-;/m0./s1
InChIKeyPEKJWEDJZSOOTQ-ACMTZBLWSA-N
MW309.80 g/mol
LogP2.23
Rot. Bonds4

About 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]acetic acid;hydrochloride

2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]acetic acid;hydrochloride (PubChem CID 172884193) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]acetic acid;hydrochloride
PubChem CID172884193
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)C[C@@H]1CCNC[C@@H]1Cc1nc2ccccc2[nH]1
InChIInChI=1S/C15H19N3O2.ClH/c19-15(20)8-10-5-6-16-9-11(10)7-14-17-12-3-1-2-4-13(12)18-14;/h1-4,10-11,16H,5-9H2,(H,17,18)(H,19,20);1H/t10-,11-;/m0./s1
InChIKeyPEKJWEDJZSOOTQ-ACMTZBLWSA-N
XLogP2.23
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]acetic acid;hydrochloride 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

2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride
CID 172884192
2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125416749
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid
CID 125418732
2-(piperidin-4-ylmethyl)-1H-benzimidazole
CID 14012861
4-(1H-benzimidazol-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 18378994
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorobenzoyl)piperidin-4-yl]acetic acid
CID 125418739
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]acetic acid;hydrochloride
CID 146118487
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride
CID 146118493
ethane;2-(piperidin-4-ylmethyl)-1H-benzimidazole
CID 162156839
2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 162799605
4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxylic acid
CID 67434741
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid
CID 125416876

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]acetic acid;hydrochloride (CID 172884193) is 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]acetic acid;hydrochloride is Cl.O=C(O)C[C@@H]1CCNC[C@@H]1Cc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]acetic acid;hydrochloride?
The InChIKey is PEKJWEDJZSOOTQ-ACMTZBLWSA-N. The full InChI is InChI=1S/C15H19N3O2.ClH/c19-15(20)8-10-5-6-16-9-11(10)7-14-17-12-3-1-2-4-13(12)18-14;/h1-4,10-11,16H,5-9H2,(H,17,18)(H,19,20);1H/t10-,11-;/m0./s1.
What are the key properties of 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]acetic acid;hydrochloride?
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]acetic acid;hydrochloride has a molecular weight of 309.80 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]acetic acid;hydrochloride is sourced from PubChem (CID 172884193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).