2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoic acid

C16H16F2N2O2 — CID 146318415

IUPAC2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoic acid
SMILESCC(C(=O)O)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C16H16F2N2O2/c1-7(16(21)22)15-9-2-8(3-10(9)15)20-6-19-13-4-11(17)12(18)5-14(13)20/h4-10,15H,2-3H2,1H3,(H,21,22)/t7?,8?,9-,10+,15?
InChIKeyUMWZNUMOUCARDD-FNIDXUBOSA-N
MW306.31 g/mol
LogP3.23
Rot. Bonds3

About 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoic acid

2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoic acid (PubChem CID 146318415) has the molecular formula C16H16F2N2O2 and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoic acid.

Molecular Properties

Compound Name2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoic acid
PubChem CID146318415
Molecular FormulaC16H16F2N2O2
Molecular Weight306.31 g/mol
Exact Mass306.12
IUPAC Name2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoic acid
SMILESCC(C(=O)O)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C16H16F2N2O2/c1-7(16(21)22)15-9-2-8(3-10(9)15)20-6-19-13-4-11(17)12(18)5-14(13)20/h4-10,15H,2-3H2,1H3,(H,21,22)/t7?,8?,9-,10+,15?
InChIKeyUMWZNUMOUCARDD-FNIDXUBOSA-N
XLogP3.23
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoic acid?
The IUPAC name of 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoic acid (CID 146318415) is 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoic acid.
What is the SMILES notation for 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoic acid?
The canonical SMILES for 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoic acid is CC(C(=O)O)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12.
What is the InChIKey of 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoic acid?
The InChIKey is UMWZNUMOUCARDD-FNIDXUBOSA-N. The full InChI is InChI=1S/C16H16F2N2O2/c1-7(16(21)22)15-9-2-8(3-10(9)15)20-6-19-13-4-11(17)12(18)5-14(13)20/h4-10,15H,2-3H2,1H3,(H,21,22)/t7?,8?,9-,10+,15?.
What are the key properties of 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoic acid?
2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoic acid has a molecular weight of 306.31 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoic acid is sourced from PubChem (CID 146318415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).