2-phenylethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate

C30H31F2NO3 — CID 71450878

IUPAC2-phenylethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](C(=O)OCCc1ccccc1)C2
InChIInChI=1S/C30H31F2NO3/c1-33-25-17-26(19-28(33)27(18-25)30(34)35-16-15-20-5-3-2-4-6-20)36-29(21-7-11-23(31)12-8-21)22-9-13-24(32)14-10-22/h2-14,25-29H,15-19H2,1H3/t25?,26-,27-,28?/m0/s1
InChIKeyDRIBXSJXKXOFEM-WKTGJHSFSA-N
MW491.58 g/mol
LogP5.71
Rot. Bonds8

About 2-phenylethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate

2-phenylethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 71450878) has the molecular formula C30H31F2NO3 and a molecular weight of 491.58 g/mol. Its IUPAC name is 2-phenylethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Name2-phenylethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate
PubChem CID71450878
Molecular FormulaC30H31F2NO3
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Name2-phenylethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](C(=O)OCCc1ccccc1)C2
InChIInChI=1S/C30H31F2NO3/c1-33-25-17-26(19-28(33)27(18-25)30(34)35-16-15-20-5-3-2-4-6-20)36-29(21-7-11-23(31)12-8-21)22-9-13-24(32)14-10-22/h2-14,25-29H,15-19H2,1H3/t25?,26-,27-,28?/m0/s1
InChIKeyDRIBXSJXKXOFEM-WKTGJHSFSA-N
XLogP5.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of 2-phenylethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate (CID 71450878) is 2-phenylethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for 2-phenylethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for 2-phenylethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate is CN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](C(=O)OCCc1ccccc1)C2.
What is the InChIKey of 2-phenylethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is DRIBXSJXKXOFEM-WKTGJHSFSA-N. The full InChI is InChI=1S/C30H31F2NO3/c1-33-25-17-26(19-28(33)27(18-25)30(34)35-16-15-20-5-3-2-4-6-20)36-29(21-7-11-23(31)12-8-21)22-9-13-24(32)14-10-22/h2-14,25-29H,15-19H2,1H3/t25?,26-,27-,28?/m0/s1.
What are the key properties of 2-phenylethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate?
2-phenylethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 491.58 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 71450878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).