tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

C20H24Cl2F3NO3 — CID 91405345

IUPACtert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(c3ccc(Cl)c(Cl)c3)C[C@@]2(COCC(F)(F)F)C1
InChIInChI=1S/C20H24Cl2F3NO3/c1-17(2,3)29-16(27)26-7-6-19(13-4-5-14(21)15(22)8-13)9-18(19,10-26)11-28-12-20(23,24)25/h4-5,8H,6-7,9-12H2,1-3H3/t18-,19-/m0/s1
InChIKeyGMLSNVFBLSOQKM-OALUTQOASA-N
MW454.32 g/mol
LogP5.84
Rot. Bonds4

About tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 91405345) has the molecular formula C20H24Cl2F3NO3 and a molecular weight of 454.32 g/mol. Its IUPAC name is tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID91405345
Molecular FormulaC20H24Cl2F3NO3
Molecular Weight454.32 g/mol
Exact Mass453.11
IUPAC Nametert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(c3ccc(Cl)c(Cl)c3)C[C@@]2(COCC(F)(F)F)C1
InChIInChI=1S/C20H24Cl2F3NO3/c1-17(2,3)29-16(27)26-7-6-19(13-4-5-14(21)15(22)8-13)9-18(19,10-26)11-28-12-20(23,24)25/h4-5,8H,6-7,9-12H2,1-3H3/t18-,19-/m0/s1
InChIKeyGMLSNVFBLSOQKM-OALUTQOASA-N
XLogP5.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.32
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 91405345) is tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CC[C@@]2(c3ccc(Cl)c(Cl)c3)C[C@@]2(COCC(F)(F)F)C1.
What is the InChIKey of tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is GMLSNVFBLSOQKM-OALUTQOASA-N. The full InChI is InChI=1S/C20H24Cl2F3NO3/c1-17(2,3)29-16(27)26-7-6-19(13-4-5-14(21)15(22)8-13)9-18(19,10-26)11-28-12-20(23,24)25/h4-5,8H,6-7,9-12H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 454.32 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 91405345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).