ethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate

C15H16Cl2FNO2 — CID 90874843

IUPACethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate
SMILESCCOC(=O)[C@@]12CNC[C@H](F)[C@@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C15H16Cl2FNO2/c1-2-21-13(20)14-7-15(14,12(18)6-19-8-14)9-3-4-10(16)11(17)5-9/h3-5,12,19H,2,6-8H2,1H3/t12-,14+,15-/m0/s1
InChIKeyXKRQFJCFYWQTDU-CFVMTHIKSA-N
MW332.20 g/mol
LogP3.13
Rot. Bonds3

About ethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate

ethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 90874843) has the molecular formula C15H16Cl2FNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is ethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate
PubChem CID90874843
Molecular FormulaC15H16Cl2FNO2
Molecular Weight332.20 g/mol
Exact Mass331.05
IUPAC Nameethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate
SMILESCCOC(=O)[C@@]12CNC[C@H](F)[C@@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C15H16Cl2FNO2/c1-2-21-13(20)14-7-15(14,12(18)6-19-8-14)9-3-4-10(16)11(17)5-9/h3-5,12,19H,2,6-8H2,1H3/t12-,14+,15-/m0/s1
InChIKeyXKRQFJCFYWQTDU-CFVMTHIKSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-methoxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 70833359
3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 70833208
ethyl 2-(3,4-dichlorophenyl)-3,3-dimethyloxirane-2-carboxylate
CID 10517514
ethyl N-[1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylcarbamate
CID 175308181
[(1S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 143697511
ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate
CID 58954927
ethyl (1R,5R)-1-(3,4-dichlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59180290
ethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate
CID 91327697
ethyl 4-ethyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate
CID 114486738
ethyl 4-methyl-4-pyridin-4-ylpyrrolidine-3-carboxylate
CID 114486700
(1R,5S)-6-(butan-2-yloxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 25210872

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of ethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate (CID 90874843) is ethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for ethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for ethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate is CCOC(=O)[C@@]12CNC[C@H](F)[C@@]1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of ethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is XKRQFJCFYWQTDU-CFVMTHIKSA-N. The full InChI is InChI=1S/C15H16Cl2FNO2/c1-2-21-13(20)14-7-15(14,12(18)6-19-8-14)9-3-4-10(16)11(17)5-9/h3-5,12,19H,2,6-8H2,1H3/t12-,14+,15-/m0/s1.
What are the key properties of ethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate?
ethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 332.20 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 90874843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).