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

C22H21ClF3NO3 — CID 59256009

IUPACbenzyl (6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@]2(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/t20?,21-/m1/s1
InChIKeyOBNHPGKHNPYXIO-BPGUCPLFSA-N
MW439.86 g/mol
LogP5.02
Rot. Bonds4

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

benzyl (6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 59256009) has the molecular formula C22H21ClF3NO3 and a molecular weight of 439.86 g/mol. Its IUPAC name is benzyl (6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID59256009
Molecular FormulaC22H21ClF3NO3
Molecular Weight439.86 g/mol
Exact Mass439.12
IUPAC Namebenzyl (6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@]2(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/t20?,21-/m1/s1
InChIKeyOBNHPGKHNPYXIO-BPGUCPLFSA-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

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Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of benzyl (6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 59256009) is benzyl (6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for benzyl (6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for benzyl (6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is O=C(OCc1ccccc1)N1CC[C@]2(c3ccc(C(F)(F)F)c(Cl)c3)CC2(CO)C1.
What is the InChIKey of benzyl (6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is OBNHPGKHNPYXIO-BPGUCPLFSA-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/t20?,21-/m1/s1.
What are the key properties of benzyl (6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
benzyl (6S)-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 (6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 59256009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).