benzyl (1S,5R,6S)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate

C21H20F3NO2 — CID 155882829

IUPACbenzyl (1S,5R,6S)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]2C[C@H](c3ccc(C(F)(F)F)cc3)[C@H]2C1
InChIInChI=1S/C21H20F3NO2/c22-21(23,24)17-8-6-15(7-9-17)18-10-16-11-25(12-19(16)18)20(26)27-13-14-4-2-1-3-5-14/h1-9,16,18-19H,10-13H2/t16-,18-,19+/m1/s1
InChIKeyBZXQCZWGGZKFHP-QRQLOZEOSA-N
MW375.39 g/mol
LogP5.08
Rot. Bonds3

About benzyl (1S,5R,6S)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate

benzyl (1S,5R,6S)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 155882829) has the molecular formula C21H20F3NO2 and a molecular weight of 375.39 g/mol. Its IUPAC name is benzyl (1S,5R,6S)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5R,6S)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID155882829
Molecular FormulaC21H20F3NO2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Namebenzyl (1S,5R,6S)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]2C[C@H](c3ccc(C(F)(F)F)cc3)[C@H]2C1
InChIInChI=1S/C21H20F3NO2/c22-21(23,24)17-8-6-15(7-9-17)18-10-16-11-25(12-19(16)18)20(26)27-13-14-4-2-1-3-5-14/h1-9,16,18-19H,10-13H2/t16-,18-,19+/m1/s1
InChIKeyBZXQCZWGGZKFHP-QRQLOZEOSA-N
XLogP5.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.39
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5R,6S)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of benzyl (1S,5R,6S)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate (CID 155882829) is benzyl (1S,5R,6S)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for benzyl (1S,5R,6S)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for benzyl (1S,5R,6S)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate is O=C(OCc1ccccc1)N1C[C@H]2C[C@H](c3ccc(C(F)(F)F)cc3)[C@H]2C1.
What is the InChIKey of benzyl (1S,5R,6S)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is BZXQCZWGGZKFHP-QRQLOZEOSA-N. The full InChI is InChI=1S/C21H20F3NO2/c22-21(23,24)17-8-6-15(7-9-17)18-10-16-11-25(12-19(16)18)20(26)27-13-14-4-2-1-3-5-14/h1-9,16,18-19H,10-13H2/t16-,18-,19+/m1/s1.
What are the key properties of benzyl (1S,5R,6S)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate?
benzyl (1S,5R,6S)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 375.39 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5R,6S)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 155882829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).