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

C20H20FNO2 — CID 155882835

IUPACbenzyl (1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]2C[C@H](c3ccc(F)cc3)[C@H]2C1
InChIInChI=1S/C20H20FNO2/c21-17-8-6-15(7-9-17)18-10-16-11-22(12-19(16)18)20(23)24-13-14-4-2-1-3-5-14/h1-9,16,18-19H,10-13H2/t16-,18-,19+/m1/s1
InChIKeyXLPWTAKZIWBUGC-QRQLOZEOSA-N
MW325.38 g/mol
LogP4.20
Rot. Bonds3

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

benzyl (1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 155882835) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is benzyl (1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID155882835
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Namebenzyl (1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]2C[C@H](c3ccc(F)cc3)[C@H]2C1
InChIInChI=1S/C20H20FNO2/c21-17-8-6-15(7-9-17)18-10-16-11-22(12-19(16)18)20(23)24-13-14-4-2-1-3-5-14/h1-9,16,18-19H,10-13H2/t16-,18-,19+/m1/s1
InChIKeyXLPWTAKZIWBUGC-QRQLOZEOSA-N
XLogP4.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 54.20
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-fluorophenyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of benzyl (1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate (CID 155882835) is benzyl (1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for benzyl (1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for benzyl (1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate is O=C(OCc1ccccc1)N1C[C@H]2C[C@H](c3ccc(F)cc3)[C@H]2C1.
What is the InChIKey of benzyl (1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is XLPWTAKZIWBUGC-QRQLOZEOSA-N. The full InChI is InChI=1S/C20H20FNO2/c21-17-8-6-15(7-9-17)18-10-16-11-22(12-19(16)18)20(23)24-13-14-4-2-1-3-5-14/h1-9,16,18-19H,10-13H2/t16-,18-,19+/m1/s1.
What are the key properties of benzyl (1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate?
benzyl (1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 325.38 g/mol, XLogP of 4.20, 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-fluorophenyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 155882835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).