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

C22H21ClF3NO3 — CID 70898117

IUPACbenzyl 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(c3ccc(C(F)(F)F)c(Cl)c3)CC2(CO)C1
InChIInChI=1S/C22H21ClF3NO3/c23-18-10-16(6-7-17(18)22(24,25)26)21-8-9-27(13-20(21,12-21)14-28)19(29)30-11-15-4-2-1-3-5-15/h1-7,10,28H,8-9,11-14H2
InChIKeyOBNHPGKHNPYXIO-UHFFFAOYSA-N
MW439.86 g/mol
LogP5.02
Rot. Bonds4

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

benzyl 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 70898117) has the molecular formula C22H21ClF3NO3 and a molecular weight of 439.86 g/mol. Its IUPAC name is benzyl 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID70898117
Molecular FormulaC22H21ClF3NO3
Molecular Weight439.86 g/mol
Exact Mass439.12
IUPAC Namebenzyl 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(c3ccc(C(F)(F)F)c(Cl)c3)CC2(CO)C1
InChIInChI=1S/C22H21ClF3NO3/c23-18-10-16(6-7-17(18)22(24,25)26)21-8-9-27(13-20(21,12-21)14-28)19(29)30-11-15-4-2-1-3-5-15/h1-7,10,28H,8-9,11-14H2
InChIKeyOBNHPGKHNPYXIO-UHFFFAOYSA-N
XLogP5.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.86
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

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
phenylmethyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-1(2H)-pyridinecarboxylate
CID 59256036
(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-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68549869
Benzyl 4-(3-chloro-4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 68621130
(6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68921230
4-[[3-Chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
CID 69447320
benzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 90733040
Benzyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 172393349
benzyl (2R,4S)-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 172393367
Ethyl 2-[[4-(2-chlorophenyl)phenyl]methoxy]piperidine-1-carboxylate
CID 53859979

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of benzyl 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 70898117) is benzyl 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for benzyl 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for benzyl 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is O=C(OCc1ccccc1)N1CCC2(c3ccc(C(F)(F)F)c(Cl)c3)CC2(CO)C1.
What is the InChIKey of benzyl 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is OBNHPGKHNPYXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3NO3/c23-18-10-16(6-7-17(18)22(24,25)26)21-8-9-27(13-20(21,12-21)14-28)19(29)30-11-15-4-2-1-3-5-15/h1-7,10,28H,8-9,11-14H2.
What are the key properties of benzyl 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
benzyl 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 439.86 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 70898117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).