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

C15H17Cl2NO2 — CID 46855640

IUPACethyl (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxylate
SMILESCCOC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C15H17Cl2NO2/c1-2-20-13(19)15-8-14(15,5-6-18-9-15)10-3-4-11(16)12(17)7-10/h3-4,7,18H,2,5-6,8-9H2,1H3/t14-,15-/m1/s1
InChIKeyOWTIWTHXBDWNDV-HUUCEWRRSA-N
MW314.21 g/mol
LogP3.18
Rot. Bonds3

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

ethyl (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 46855640) has the molecular formula C15H17Cl2NO2 and a molecular weight of 314.21 g/mol. Its IUPAC name is ethyl (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxylate
PubChem CID46855640
Molecular FormulaC15H17Cl2NO2
Molecular Weight314.21 g/mol
Exact Mass313.06
IUPAC Nameethyl (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxylate
SMILESCCOC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C15H17Cl2NO2/c1-2-20-13(19)15-8-14(15,5-6-18-9-15)10-3-4-11(16)12(17)7-10/h3-4,7,18H,2,5-6,8-9H2,1H3/t14-,15-/m1/s1
InChIKeyOWTIWTHXBDWNDV-HUUCEWRRSA-N
XLogP3.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (1R,6S)-6-(3,4-dichlorophenyl)-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

3,4-Dichloromethylphenidate
CID 44296390
Rel-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24802842
6-(3,4-Dichlorophenyl)-1-[1-(methyloxy)-3-buten-1-YL]-3-azabicyclo[4.1.0]heptane (diastereomeric mix)
CID 49799108
3-(3,4-Dichloro-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 21959124
6-(3,4-Dichlorophenyl)-1-[(ethyloxy)methyl]-3-azabicyclo[4.1.0]-heptane (enantiomeric mix)
CID 24803010
Methyl alpha-(3,4-dichlorophenyl)-2-piperidineacetate
CID 44418862
Gsk-1360707
CID 24802841
1-((Cyclopropylmethoxy)methyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane (enantiomeric mix)
CID 46855638
1-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]ethanone
CID 46855642
3,4-dichloromethylphenidate HCl
CID 49796220
(1R,4S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-4-methyl-3-azabicyclo[4.1.0]heptane
CID 24803012
Rac-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-2-azabicyclo[4.1.0]heptane (enantiomers)
CID 24849533

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of ethyl (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxylate (CID 46855640) is ethyl (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for ethyl (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for ethyl (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxylate is CCOC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of ethyl (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is OWTIWTHXBDWNDV-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H17Cl2NO2/c1-2-20-13(19)15-8-14(15,5-6-18-9-15)10-3-4-11(16)12(17)7-10/h3-4,7,18H,2,5-6,8-9H2,1H3/t14-,15-/m1/s1.
What are the key properties of ethyl (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxylate?
ethyl (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 314.21 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 46855640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).