benzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

C23H23ClF3NO3 — CID 90733040

IUPACbenzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC[C@@]12CN(C(=O)OCc3ccccc3)CC[C@]1(c1ccc(C(F)(F)F)c(Cl)c1)C2
InChIInChI=1S/C23H23ClF3NO3/c1-30-15-21-13-22(21,17-7-8-18(19(24)11-17)23(25,26)27)9-10-28(14-21)20(29)31-12-16-5-3-2-4-6-16/h2-8,11H,9-10,12-15H2,1H3/t21-,22-/m1/s1
InChIKeyDWDNWUJDNFERGN-FGZHOGPDSA-N
MW453.89 g/mol
LogP5.68
Rot. Bonds5

About benzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

benzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 90733040) has the molecular formula C23H23ClF3NO3 and a molecular weight of 453.89 g/mol. Its IUPAC name is benzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID90733040
Molecular FormulaC23H23ClF3NO3
Molecular Weight453.89 g/mol
Exact Mass453.13
IUPAC Namebenzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC[C@@]12CN(C(=O)OCc3ccccc3)CC[C@]1(c1ccc(C(F)(F)F)c(Cl)c1)C2
InChIInChI=1S/C23H23ClF3NO3/c1-30-15-21-13-22(21,17-7-8-18(19(24)11-17)23(25,26)27)9-10-28(14-21)20(29)31-12-16-5-3-2-4-6-16/h2-8,11H,9-10,12-15H2,1H3/t21-,22-/m1/s1
InChIKeyDWDNWUJDNFERGN-FGZHOGPDSA-N
XLogP5.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.89
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-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

Benzyl 4-(2-chlorophenyl)-4-fluoropiperidine-1-carboxylate
CID 23157020
tert-Butyl 4-((3-chloro-5-(trifluoromethyl)benzyloxy)methyl)-4-phenylpiperidine-1-carboxylate
CID 58993451
benzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59187091
benzyl (6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256009
3-methyl 1-(phenylmethyl) 4-[3-chloro-4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3(2H)-pyridinedicarboxylate
CID 59256027
phenylmethyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-1(2H)-pyridinecarboxylate
CID 59256036
[3-Chloro-4-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate
CID 66720551
(1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68544863
(6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68921230
Benzyl 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 70898117
Tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 175975410
Ethyl 2-[[4-(2-chlorophenyl)phenyl]methoxy]piperidine-1-carboxylate
CID 53859979

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of benzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 90733040) is benzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for benzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for benzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is COC[C@@]12CN(C(=O)OCc3ccccc3)CC[C@]1(c1ccc(C(F)(F)F)c(Cl)c1)C2.
What is the InChIKey of benzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is DWDNWUJDNFERGN-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H23ClF3NO3/c1-30-15-21-13-22(21,17-7-8-18(19(24)11-17)23(25,26)27)9-10-28(14-21)20(29)31-12-16-5-3-2-4-6-16/h2-8,11H,9-10,12-15H2,1H3/t21-,22-/m1/s1.
What are the key properties of benzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
benzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 453.89 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 90733040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).