(3R)-3-(benzimidazol-1-ylmethyl)piperazine-1-carboxylic acid

C13H16N4O2 — CID 68991698

IUPAC(3R)-3-(benzimidazol-1-ylmethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN[C@H](Cn2cnc3ccccc32)C1
InChIInChI=1S/C13H16N4O2/c18-13(19)16-6-5-14-10(7-16)8-17-9-15-11-3-1-2-4-12(11)17/h1-4,9-10,14H,5-8H2,(H,18,19)/t10-/m0/s1
InChIKeyFQJDNQKOCMCTIH-JTQLQIEISA-N
MW260.30 g/mol
LogP0.99
Rot. Bonds2

About (3R)-3-(benzimidazol-1-ylmethyl)piperazine-1-carboxylic acid

(3R)-3-(benzimidazol-1-ylmethyl)piperazine-1-carboxylic acid (PubChem CID 68991698) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is (3R)-3-(benzimidazol-1-ylmethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(benzimidazol-1-ylmethyl)piperazine-1-carboxylic acid
PubChem CID68991698
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name(3R)-3-(benzimidazol-1-ylmethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN[C@H](Cn2cnc3ccccc32)C1
InChIInChI=1S/C13H16N4O2/c18-13(19)16-6-5-14-10(7-16)8-17-9-15-11-3-1-2-4-12(11)17/h1-4,9-10,14H,5-8H2,(H,18,19)/t10-/m0/s1
InChIKeyFQJDNQKOCMCTIH-JTQLQIEISA-N
XLogP0.99
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 172582070
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3-(benzimidazol-1-ylmethyl)-N-ethylpiperidine-1-carboxamide
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CID 129399575
(3R)-3-[2-(3-phenylpyrazol-1-yl)ethyl]piperazine-1-carboxylic acid
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CID 174567901
1-[(3R)-3-benzylpiperazin-1-yl]ethanone
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4-(benzimidazol-1-yl)piperidine-1-carboxylic acid
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4-(benzimidazol-1-yl)but-2-enoic acid
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1-(3-benzylpiperazin-1-yl)ethanone;hydrochloride
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3-(benzimidazol-1-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62918787
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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(benzimidazol-1-ylmethyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-(benzimidazol-1-ylmethyl)piperazine-1-carboxylic acid (CID 68991698) is (3R)-3-(benzimidazol-1-ylmethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-(benzimidazol-1-ylmethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-(benzimidazol-1-ylmethyl)piperazine-1-carboxylic acid is O=C(O)N1CCN[C@H](Cn2cnc3ccccc32)C1.
What is the InChIKey of (3R)-3-(benzimidazol-1-ylmethyl)piperazine-1-carboxylic acid?
The InChIKey is FQJDNQKOCMCTIH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N4O2/c18-13(19)16-6-5-14-10(7-16)8-17-9-15-11-3-1-2-4-12(11)17/h1-4,9-10,14H,5-8H2,(H,18,19)/t10-/m0/s1.
What are the key properties of (3R)-3-(benzimidazol-1-ylmethyl)piperazine-1-carboxylic acid?
(3R)-3-(benzimidazol-1-ylmethyl)piperazine-1-carboxylic acid has a molecular weight of 260.30 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(benzimidazol-1-ylmethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 68991698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).