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

C22H23F2NO3 — CID 165363464

IUPACmethyl (1S,2S,3S,5R)-2-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@H](N2)[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H23F2NO3/c1-27-22(26)18-12-17-10-11-19(25-17)21(18)28-20(13-2-6-15(23)7-3-13)14-4-8-16(24)9-5-14/h2-9,17-21,25H,10-12H2,1H3/t17-,18+,19+,21+/m1/s1
InChIKeyNKWQQWJWCNDZSC-JKBKZWBZSA-N
MW387.43 g/mol
LogP3.75
Rot. Bonds5

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

methyl (1S,2S,3S,5R)-2-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 165363464) has the molecular formula C22H23F2NO3 and a molecular weight of 387.43 g/mol. Its IUPAC name is methyl (1S,2S,3S,5R)-2-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,5R)-2-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID165363464
Molecular FormulaC22H23F2NO3
Molecular Weight387.43 g/mol
Exact Mass387.16
IUPAC Namemethyl (1S,2S,3S,5R)-2-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@H](N2)[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H23F2NO3/c1-27-22(26)18-12-17-10-11-19(25-17)21(18)28-20(13-2-6-15(23)7-3-13)14-4-8-16(24)9-5-14/h2-9,17-21,25H,10-12H2,1H3/t17-,18+,19+,21+/m1/s1
InChIKeyNKWQQWJWCNDZSC-JKBKZWBZSA-N
XLogP3.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,5R)-2-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (1S,2S,3S,5R)-2-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 165363464) is methyl (1S,2S,3S,5R)-2-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,5R)-2-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,5R)-2-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-3-carboxylate is COC(=O)[C@H]1C[C@H]2CC[C@H](N2)[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of methyl (1S,2S,3S,5R)-2-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is NKWQQWJWCNDZSC-JKBKZWBZSA-N. The full InChI is InChI=1S/C22H23F2NO3/c1-27-22(26)18-12-17-10-11-19(25-17)21(18)28-20(13-2-6-15(23)7-3-13)14-4-8-16(24)9-5-14/h2-9,17-21,25H,10-12H2,1H3/t17-,18+,19+,21+/m1/s1.
What are the key properties of methyl (1S,2S,3S,5R)-2-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl (1S,2S,3S,5R)-2-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,5R)-2-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 165363464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).