2-[(3R)-3-hydroxybutyl]-3H-benzimidazole-5-carboxylate

C12H13N2O3- — CID 6937344

IUPAC2-[(3R)-3-hydroxybutyl]-3H-benzimidazole-5-carboxylate
SMILESC[C@@H](O)CCc1nc2ccc(C(=O)[O-])cc2[nH]1
InChIInChI=1S/C12H14N2O3/c1-7(15)2-5-11-13-9-4-3-8(12(16)17)6-10(9)14-11/h3-4,6-7,15H,2,5H2,1H3,(H,13,14)(H,16,17)/p-1/t7-/m1/s1
InChIKeyNUEQRBGDMHCABN-SSDOTTSWSA-M
MW233.25 g/mol
LogP0.24
Rot. Bonds4

About 2-[(3R)-3-hydroxybutyl]-3H-benzimidazole-5-carboxylate

2-[(3R)-3-hydroxybutyl]-3H-benzimidazole-5-carboxylate (PubChem CID 6937344) has the molecular formula C12H13N2O3- and a molecular weight of 233.25 g/mol. Its IUPAC name is 2-[(3R)-3-hydroxybutyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name2-[(3R)-3-hydroxybutyl]-3H-benzimidazole-5-carboxylate
PubChem CID6937344
Molecular FormulaC12H13N2O3-
Molecular Weight233.25 g/mol
Exact Mass233.09
IUPAC Name2-[(3R)-3-hydroxybutyl]-3H-benzimidazole-5-carboxylate
SMILESC[C@@H](O)CCc1nc2ccc(C(=O)[O-])cc2[nH]1
InChIInChI=1S/C12H14N2O3/c1-7(15)2-5-11-13-9-4-3-8(12(16)17)6-10(9)14-11/h3-4,6-7,15H,2,5H2,1H3,(H,13,14)(H,16,17)/p-1/t7-/m1/s1
InChIKeyNUEQRBGDMHCABN-SSDOTTSWSA-M
XLogP0.24
TPSA89.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-amino-1H-benzimidazol-2-yl)butan-2-ol;dihydrochloride
CID 45156250
N-[2-(3-hydroxybutyl)-3H-benzimidazol-5-yl]formamide
CID 168652422
4-(5,6-dimethyl-1H-benzimidazol-2-yl)butan-2-ol
CID 79200644
4-(5,6-difluoro-1H-benzimidazol-2-yl)butan-2-ol
CID 79200737
2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
CID 11288070
1-(2-ethyl-3H-benzimidazol-5-yl)-2-methylpropan-1-one
CID 82493033
2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole
CID 62068084
2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 158269764
2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid
CID 112603089
1-(2-ethyl-3H-benzimidazol-5-yl)propan-1-one
CID 39104518
2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid
CID 18740804
2-ethylsulfanyl-1-(2-propyl-3H-benzimidazol-5-yl)ethanone
CID 82052710

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-hydroxybutyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of 2-[(3R)-3-hydroxybutyl]-3H-benzimidazole-5-carboxylate (CID 6937344) is 2-[(3R)-3-hydroxybutyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for 2-[(3R)-3-hydroxybutyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for 2-[(3R)-3-hydroxybutyl]-3H-benzimidazole-5-carboxylate is C[C@@H](O)CCc1nc2ccc(C(=O)[O-])cc2[nH]1.
What is the InChIKey of 2-[(3R)-3-hydroxybutyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is NUEQRBGDMHCABN-SSDOTTSWSA-M. The full InChI is InChI=1S/C12H14N2O3/c1-7(15)2-5-11-13-9-4-3-8(12(16)17)6-10(9)14-11/h3-4,6-7,15H,2,5H2,1H3,(H,13,14)(H,16,17)/p-1/t7-/m1/s1.
What are the key properties of 2-[(3R)-3-hydroxybutyl]-3H-benzimidazole-5-carboxylate?
2-[(3R)-3-hydroxybutyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 233.25 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-hydroxybutyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 6937344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).