tert-butyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

C19H23ClF3NO3 — CID 59256043

IUPACtert-butyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(c3ccc(Cl)c(C(F)(F)F)c3)CC2(CO)C1
InChIInChI=1S/C19H23ClF3NO3/c1-16(2,3)27-15(26)24-7-6-18(9-17(18,10-24)11-25)12-4-5-14(20)13(8-12)19(21,22)23/h4-5,8,25H,6-7,9-11H2,1-3H3
InChIKeyVWFHMVKNQPLYRJ-UHFFFAOYSA-N
MW405.84 g/mol
LogP4.62
Rot. Bonds2

About tert-butyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 59256043) has the molecular formula C19H23ClF3NO3 and a molecular weight of 405.84 g/mol. Its IUPAC name is tert-butyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID59256043
Molecular FormulaC19H23ClF3NO3
Molecular Weight405.84 g/mol
Exact Mass405.13
IUPAC Nametert-butyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(c3ccc(Cl)c(C(F)(F)F)c3)CC2(CO)C1
InChIInChI=1S/C19H23ClF3NO3/c1-16(2,3)27-15(26)24-7-6-18(9-17(18,10-24)11-25)12-4-5-14(20)13(8-12)19(21,22)23/h4-5,8,25H,6-7,9-11H2,1-3H3
InChIKeyVWFHMVKNQPLYRJ-UHFFFAOYSA-N
XLogP4.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-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

Ethyl 4-(4-chloro-3-(trifluoromethyl)phenyl)-4-hydroxypiperidine-1-carboxylate
CID 89106
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 4-(4-chloro-3-(trifluoromethyl)phenyl)-4-hydroxypiperidine-1-carboxylate
CID 67343381
(1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68544863
6-(3-Chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68548904
6-(3-Chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68549067
(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68549326
6-[3-Chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68549869
6-[4-Chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68870553
(6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68913599

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 59256043) is tert-butyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(c3ccc(Cl)c(C(F)(F)F)c3)CC2(CO)C1.
What is the InChIKey of tert-butyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is VWFHMVKNQPLYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3NO3/c1-16(2,3)27-15(26)24-7-6-18(9-17(18,10-24)11-25)12-4-5-14(20)13(8-12)19(21,22)23/h4-5,8,25H,6-7,9-11H2,1-3H3.
What are the key properties of tert-butyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 405.84 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 59256043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).