benzyl (1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C29H29F2NO3 — CID 11812805

IUPACbenzyl (1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1[C@@H]2CC[C@H]1[C@H](C(=O)OCc1ccccc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIInChI=1S/C29H29F2NO3/c1-32-24-15-16-25(32)27(29(33)34-18-19-5-3-2-4-6-19)26(17-24)35-28(20-7-11-22(30)12-8-20)21-9-13-23(31)14-10-21/h2-14,24-28H,15-18H2,1H3/t24-,25+,26+,27+/m1/s1
InChIKeyDCRIIMMZVJPZAH-WKAQUBQDSA-N
MW477.55 g/mol
LogP5.67
Rot. Bonds7

About benzyl (1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

benzyl (1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 11812805) has the molecular formula C29H29F2NO3 and a molecular weight of 477.55 g/mol. Its IUPAC name is benzyl (1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID11812805
Molecular FormulaC29H29F2NO3
Molecular Weight477.55 g/mol
Exact Mass477.21
IUPAC Namebenzyl (1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1[C@@H]2CC[C@H]1[C@H](C(=O)OCc1ccccc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIInChI=1S/C29H29F2NO3/c1-32-24-15-16-25(32)27(29(33)34-18-19-5-3-2-4-6-19)26(17-24)35-28(20-7-11-22(30)12-8-20)21-9-13-23(31)14-10-21/h2-14,24-28H,15-18H2,1H3/t24-,25+,26+,27+/m1/s1
InChIKeyDCRIIMMZVJPZAH-WKAQUBQDSA-N
XLogP5.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of benzyl (1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 11812805) is benzyl (1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for benzyl (1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for benzyl (1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CN1[C@@H]2CC[C@H]1[C@H](C(=O)OCc1ccccc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.
What is the InChIKey of benzyl (1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is DCRIIMMZVJPZAH-WKAQUBQDSA-N. The full InChI is InChI=1S/C29H29F2NO3/c1-32-24-15-16-25(32)27(29(33)34-18-19-5-3-2-4-6-19)26(17-24)35-28(20-7-11-22(30)12-8-20)21-9-13-23(31)14-10-21/h2-14,24-28H,15-18H2,1H3/t24-,25+,26+,27+/m1/s1.
What are the key properties of benzyl (1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
benzyl (1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 477.55 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 11812805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).