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

C17H18F2N2O2 — CID 146318336

IUPACmethyl 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoate
SMILESCOC(=O)C(C)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C17H18F2N2O2/c1-8(17(22)23-2)16-10-3-9(4-11(10)16)21-7-20-14-5-12(18)13(19)6-15(14)21/h5-11,16H,3-4H2,1-2H3/t8?,9?,10-,11+,16?
InChIKeyUEENCFKBDDDNRV-JZNMIXDHSA-N
MW320.34 g/mol
LogP3.32
Rot. Bonds3

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

methyl 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoate (PubChem CID 146318336) has the molecular formula C17H18F2N2O2 and a molecular weight of 320.34 g/mol. Its IUPAC name is methyl 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoate
PubChem CID146318336
Molecular FormulaC17H18F2N2O2
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Namemethyl 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoate
SMILESCOC(=O)C(C)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C17H18F2N2O2/c1-8(17(22)23-2)16-10-3-9(4-11(10)16)21-7-20-14-5-12(18)13(19)6-15(14)21/h5-11,16H,3-4H2,1-2H3/t8?,9?,10-,11+,16?
InChIKeyUEENCFKBDDDNRV-JZNMIXDHSA-N
XLogP3.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoate?
The IUPAC name of methyl 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoate (CID 146318336) is methyl 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoate.
What is the SMILES notation for methyl 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoate?
The canonical SMILES for methyl 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoate is COC(=O)C(C)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12.
What is the InChIKey of methyl 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoate?
The InChIKey is UEENCFKBDDDNRV-JZNMIXDHSA-N. The full InChI is InChI=1S/C17H18F2N2O2/c1-8(17(22)23-2)16-10-3-9(4-11(10)16)21-7-20-14-5-12(18)13(19)6-15(14)21/h5-11,16H,3-4H2,1-2H3/t8?,9?,10-,11+,16?.
What are the key properties of methyl 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoate?
methyl 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoate has a molecular weight of 320.34 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoate is sourced from PubChem (CID 146318336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).