tert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

C18H22Cl2FNO3 — CID 70833207

IUPACtert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C2(c3ccc(Cl)c(Cl)c3)CC2(CO)C1
InChIInChI=1S/C18H22Cl2FNO3/c1-16(2,3)25-15(24)22-7-14(21)18(8-17(18,9-22)10-23)11-4-5-12(19)13(20)6-11/h4-6,14,23H,7-10H2,1-3H3
InChIKeyFYFSNPRWVKUOTM-UHFFFAOYSA-N
MW390.28 g/mol
LogP4.20
Rot. Bonds2

About tert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 70833207) has the molecular formula C18H22Cl2FNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is tert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID70833207
Molecular FormulaC18H22Cl2FNO3
Molecular Weight390.28 g/mol
Exact Mass389.10
IUPAC Nametert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C2(c3ccc(Cl)c(Cl)c3)CC2(CO)C1
InChIInChI=1S/C18H22Cl2FNO3/c1-16(2,3)25-15(24)22-7-14(21)18(8-17(18,9-22)10-23)11-4-5-12(19)13(20)6-11/h4-6,14,23H,7-10H2,1-3H3
InChIKeyFYFSNPRWVKUOTM-UHFFFAOYSA-N
XLogP4.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-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

(1R,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-methyl-3-azabicyclo[4.1.0]heptane
CID 24802848
(1R,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane
CID 46855789
tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate
CID 59256044
trifluoromethyl (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59180282
tert-butyl (1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59187087
tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59255991
tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256032
Tert-butyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256043
trifluoromethyl (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68544348
(1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68544863
(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;2,2,2-trifluoroacetic acid
CID 68545647
6-(3-Chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68548904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 70833207) is tert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CC(F)C2(c3ccc(Cl)c(Cl)c3)CC2(CO)C1.
What is the InChIKey of tert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is FYFSNPRWVKUOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2FNO3/c1-16(2,3)25-15(24)22-7-14(21)18(8-17(18,9-22)10-23)11-4-5-12(19)13(20)6-11/h4-6,14,23H,7-10H2,1-3H3.
What are the key properties of tert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 390.28 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 70833207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).