(1S,5R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C17H21N3O2 — CID 122559237

IUPAC(1S,5R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(C)n1c(CN2C[C@@H]3C(C(=O)O)[C@@H]3C2)nc2ccccc21
InChIInChI=1S/C17H21N3O2/c1-10(2)20-14-6-4-3-5-13(14)18-15(20)9-19-7-11-12(8-19)16(11)17(21)22/h3-6,10-12,16H,7-9H2,1-2H3,(H,21,22)/t11-,12+,16?
InChIKeyWZJNSKYEPSTWNH-HBBFGDNQSA-N
MW299.37 g/mol
LogP2.38
Rot. Bonds4

About (1S,5R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 122559237) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (1S,5R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID122559237
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(1S,5R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(C)n1c(CN2C[C@@H]3C(C(=O)O)[C@@H]3C2)nc2ccccc21
InChIInChI=1S/C17H21N3O2/c1-10(2)20-14-6-4-3-5-13(14)18-15(20)9-19-7-11-12(8-19)16(11)17(21)22/h3-6,10-12,16H,7-9H2,1-2H3,(H,21,22)/t11-,12+,16?
InChIKeyWZJNSKYEPSTWNH-HBBFGDNQSA-N
XLogP2.38
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-di(propan-2-yl)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 124821668
(3S)-N-methyl-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124822913
[4-(2-methylphenyl)piperazin-1-yl]-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]methanone
CID 124814232
[4-(2-hydroxyethyl)piperazin-1-yl]-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]methanone
CID 124805714
1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N,N-dipropylpiperidine-4-carboxamide
CID 124808590
(3R)-N-(4-chlorophenyl)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124820017
(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 124819999
(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N,N-dipropylpiperidine-3-carboxamide
CID 124807103
2-[(1-propan-2-ylbenzimidazol-2-yl)methoxy]acetic acid
CID 61329129
2-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-1-propan-2-ylbenzimidazole
CID 77090480
2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]propanoic acid
CID 82311029
N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide
CID 751074

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 122559237) is (1S,5R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is CC(C)n1c(CN2C[C@@H]3C(C(=O)O)[C@@H]3C2)nc2ccccc21.
What is the InChIKey of (1S,5R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is WZJNSKYEPSTWNH-HBBFGDNQSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-10(2)20-14-6-4-3-5-13(14)18-15(20)9-19-7-11-12(8-19)16(11)17(21)22/h3-6,10-12,16H,7-9H2,1-2H3,(H,21,22)/t11-,12+,16?.
What are the key properties of (1S,5R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 122559237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).