[(1R,3R)-3-[6-[4-methyl-3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1-bicyclo[2.1.0]pentanyl]methyl carbamate

C22H25F3N2O4 — CID 170013978

IUPAC[(1R,3R)-3-[6-[4-methyl-3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1-bicyclo[2.1.0]pentanyl]methyl carbamate
SMILESCc1ccc(C23CCN(C(=O)[C@@H]4C[C@]5(COC(N)=O)CC45)CC2C3)cc1OC(F)(F)F
InChIInChI=1S/C22H25F3N2O4/c1-12-2-3-13(6-17(12)31-22(23,24)25)21-4-5-27(10-14(21)7-21)18(28)15-8-20(9-16(15)20)11-30-19(26)29/h2-3,6,14-16H,4-5,7-11H2,1H3,(H2,26,29)/t14?,15-,16?,20-,21?/m1/s1
InChIKeyAOQLIJGWMTVJEH-YMIHVNEESA-N
MW438.45 g/mol
LogP3.51
Rot. Bonds5

About [(1R,3R)-3-[6-[4-methyl-3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1-bicyclo[2.1.0]pentanyl]methyl carbamate

[(1R,3R)-3-[6-[4-methyl-3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1-bicyclo[2.1.0]pentanyl]methyl carbamate (PubChem CID 170013978) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is [(1R,3R)-3-[6-[4-methyl-3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1-bicyclo[2.1.0]pentanyl]methyl carbamate.

Molecular Properties

Compound Name[(1R,3R)-3-[6-[4-methyl-3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1-bicyclo[2.1.0]pentanyl]methyl carbamate
PubChem CID170013978
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name[(1R,3R)-3-[6-[4-methyl-3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1-bicyclo[2.1.0]pentanyl]methyl carbamate
SMILESCc1ccc(C23CCN(C(=O)[C@@H]4C[C@]5(COC(N)=O)CC45)CC2C3)cc1OC(F)(F)F
InChIInChI=1S/C22H25F3N2O4/c1-12-2-3-13(6-17(12)31-22(23,24)25)21-4-5-27(10-14(21)7-21)18(28)15-8-20(9-16(15)20)11-30-19(26)29/h2-3,6,14-16H,4-5,7-11H2,1H3,(H2,26,29)/t14?,15-,16?,20-,21?/m1/s1
InChIKeyAOQLIJGWMTVJEH-YMIHVNEESA-N
XLogP3.51
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,3R)-3-[6-[4-methyl-3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1-bicyclo[2.1.0]pentanyl]methyl carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-[6-[4-methyl-3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1-bicyclo[2.1.0]pentanyl]methyl carbamate?
The IUPAC name of [(1R,3R)-3-[6-[4-methyl-3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1-bicyclo[2.1.0]pentanyl]methyl carbamate (CID 170013978) is [(1R,3R)-3-[6-[4-methyl-3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1-bicyclo[2.1.0]pentanyl]methyl carbamate.
What is the SMILES notation for [(1R,3R)-3-[6-[4-methyl-3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1-bicyclo[2.1.0]pentanyl]methyl carbamate?
The canonical SMILES for [(1R,3R)-3-[6-[4-methyl-3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1-bicyclo[2.1.0]pentanyl]methyl carbamate is Cc1ccc(C23CCN(C(=O)[C@@H]4C[C@]5(COC(N)=O)CC45)CC2C3)cc1OC(F)(F)F.
What is the InChIKey of [(1R,3R)-3-[6-[4-methyl-3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1-bicyclo[2.1.0]pentanyl]methyl carbamate?
The InChIKey is AOQLIJGWMTVJEH-YMIHVNEESA-N. The full InChI is InChI=1S/C22H25F3N2O4/c1-12-2-3-13(6-17(12)31-22(23,24)25)21-4-5-27(10-14(21)7-21)18(28)15-8-20(9-16(15)20)11-30-19(26)29/h2-3,6,14-16H,4-5,7-11H2,1H3,(H2,26,29)/t14?,15-,16?,20-,21?/m1/s1.
What are the key properties of [(1R,3R)-3-[6-[4-methyl-3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1-bicyclo[2.1.0]pentanyl]methyl carbamate?
[(1R,3R)-3-[6-[4-methyl-3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1-bicyclo[2.1.0]pentanyl]methyl carbamate has a molecular weight of 438.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-[6-[4-methyl-3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1-bicyclo[2.1.0]pentanyl]methyl carbamate is sourced from PubChem (CID 170013978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).