cis-(1R,3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid

C15H16ClN3O3 — CID 118769244

IUPACcis-(1R,3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](C(=O)NCc2nc3ccc(Cl)cc3[nH]2)C1
InChIInChI=1S/C15H16ClN3O3/c16-10-3-4-11-12(6-10)19-13(18-11)7-17-14(20)8-1-2-9(5-8)15(21)22/h3-4,6,8-9H,1-2,5,7H2,(H,17,20)(H,18,19)(H,21,22)/t8-,9+/m0/s1
InChIKeyXEZYYLOXHCGWSN-DTWKUNHWSA-N
MW321.76 g/mol
LogP2.33
Rot. Bonds4

About cis-(1R,3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 118769244) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
PubChem CID118769244
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Namecis-(1R,3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](C(=O)NCc2nc3ccc(Cl)cc3[nH]2)C1
InChIInChI=1S/C15H16ClN3O3/c16-10-3-4-11-12(6-10)19-13(18-11)7-17-14(20)8-1-2-9(5-8)15(21)22/h3-4,6,8-9H,1-2,5,7H2,(H,17,20)(H,18,19)(H,21,22)/t8-,9+/m0/s1
InChIKeyXEZYYLOXHCGWSN-DTWKUNHWSA-N
XLogP2.33
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(6-chloro-1H-benzimidazol-2-yl)methylcarbamoyl]cyclohexyl]carbamic acid
CID 155256233
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-hydroxycyclohexane-1-carboxamide
CID 77094237
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]oxane-2-carboxamide
CID 118795559
cis-(1S,3R)-3-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclopentane-1-carboxamide
CID 122564449
3-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclopentane-1-carboxamide
CID 119885363
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-[(5-chloro-1H-indol-3-yl)methyl]piperidine-4-carboxamide
CID 147061813
2-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185454
2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]acetamide
CID 118778380
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56882007
3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(1,3-thiazolidine-3-carbonyl)cyclohexa-2,4-diene-1-carboxamide
CID 67555032
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119885405
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-3-carboxamide
CID 126835703

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid (CID 118769244) is cis-(1R,3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@H](C(=O)NCc2nc3ccc(Cl)cc3[nH]2)C1.
What is the InChIKey of cis-(1R,3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is XEZYYLOXHCGWSN-DTWKUNHWSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c16-10-3-4-11-12(6-10)19-13(18-11)7-17-14(20)8-1-2-9(5-8)15(21)22/h3-4,6,8-9H,1-2,5,7H2,(H,17,20)(H,18,19)(H,21,22)/t8-,9+/m0/s1.
What are the key properties of cis-(1R,3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 321.76 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 118769244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).