tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C19H24ClFN2O3 — CID 123322047

IUPACtert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCCN(C(=O)C1CC2CC2N1C(=O)OC(C)(C)C)c1cccc(Cl)c1F
InChIInChI=1S/C19H24ClFN2O3/c1-5-22(13-8-6-7-12(20)16(13)21)17(24)15-10-11-9-14(11)23(15)18(25)26-19(2,3)4/h6-8,11,14-15H,5,9-10H2,1-4H3
InChIKeyUNYIEYVYRSXVSD-UHFFFAOYSA-N
MW382.86 g/mol
LogP4.23
Rot. Bonds3

About tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 123322047) has the molecular formula C19H24ClFN2O3 and a molecular weight of 382.86 g/mol. Its IUPAC name is tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID123322047
Molecular FormulaC19H24ClFN2O3
Molecular Weight382.86 g/mol
Exact Mass382.15
IUPAC Nametert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCCN(C(=O)C1CC2CC2N1C(=O)OC(C)(C)C)c1cccc(Cl)c1F
InChIInChI=1S/C19H24ClFN2O3/c1-5-22(13-8-6-7-12(20)16(13)21)17(24)15-10-11-9-14(11)23(15)18(25)26-19(2,3)4/h6-8,11,14-15H,5,9-10H2,1-4H3
InChIKeyUNYIEYVYRSXVSD-UHFFFAOYSA-N
XLogP4.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 123322047) is tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CCN(C(=O)C1CC2CC2N1C(=O)OC(C)(C)C)c1cccc(Cl)c1F.
What is the InChIKey of tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is UNYIEYVYRSXVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN2O3/c1-5-22(13-8-6-7-12(20)16(13)21)17(24)15-10-11-9-14(11)23(15)18(25)26-19(2,3)4/h6-8,11,14-15H,5,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 382.86 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 123322047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).