tert-butyl 6-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C18H24ClFN2O2 — CID 66775155

IUPACtert-butyl 6-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(CNCc3ccc(F)c(Cl)c3)C2C1
InChIInChI=1S/C18H24ClFN2O2/c1-18(2,3)24-17(23)22-9-13-12(14(13)10-22)8-21-7-11-4-5-16(20)15(19)6-11/h4-6,12-14,21H,7-10H2,1-3H3
InChIKeyRFDNRRLIFKXPLE-UHFFFAOYSA-N
MW354.85 g/mol
LogP3.68
Rot. Bonds4

About tert-butyl 6-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 66775155) has the molecular formula C18H24ClFN2O2 and a molecular weight of 354.85 g/mol. Its IUPAC name is tert-butyl 6-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID66775155
Molecular FormulaC18H24ClFN2O2
Molecular Weight354.85 g/mol
Exact Mass354.15
IUPAC Nametert-butyl 6-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(CNCc3ccc(F)c(Cl)c3)C2C1
InChIInChI=1S/C18H24ClFN2O2/c1-18(2,3)24-17(23)22-9-13-12(14(13)10-22)8-21-7-11-4-5-16(20)15(19)6-11/h4-6,12-14,21H,7-10H2,1-3H3
InChIKeyRFDNRRLIFKXPLE-UHFFFAOYSA-N
XLogP3.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.85
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 66775155) is tert-butyl 6-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(CNCc3ccc(F)c(Cl)c3)C2C1.
What is the InChIKey of tert-butyl 6-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is RFDNRRLIFKXPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN2O2/c1-18(2,3)24-17(23)22-9-13-12(14(13)10-22)8-21-7-11-4-5-16(20)15(19)6-11/h4-6,12-14,21H,7-10H2,1-3H3.
What are the key properties of tert-butyl 6-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 354.85 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 66775155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).