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

C24H27F2NO3 — CID 71458016

IUPACethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCCOC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIInChI=1S/C24H27F2NO3/c1-3-29-24(28)21-13-19-12-20(14-22(21)27(19)2)30-23(15-4-8-17(25)9-5-15)16-6-10-18(26)11-7-16/h4-11,19-23H,3,12-14H2,1-2H3/t19?,20-,21-,22?/m0/s1
InChIKeyBBQBTBVMEIXHOV-INAZGPRKSA-N
MW415.48 g/mol
LogP4.49
Rot. Bonds6

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

ethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 71458016) has the molecular formula C24H27F2NO3 and a molecular weight of 415.48 g/mol. Its IUPAC name is ethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate
PubChem CID71458016
Molecular FormulaC24H27F2NO3
Molecular Weight415.48 g/mol
Exact Mass415.20
IUPAC Nameethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCCOC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIInChI=1S/C24H27F2NO3/c1-3-29-24(28)21-13-19-12-20(14-22(21)27(19)2)30-23(15-4-8-17(25)9-5-15)16-6-10-18(26)11-7-16/h4-11,19-23H,3,12-14H2,1-2H3/t19?,20-,21-,22?/m0/s1
InChIKeyBBQBTBVMEIXHOV-INAZGPRKSA-N
XLogP4.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate with MolForge

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Related Compounds

methyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate
CID 71454467
propan-2-yl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate
CID 71454468
2-phenylethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate
CID 71450878
(3S,6R)-3-[bis(4-fluorophenyl)methoxy]-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 71456255
(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 24978533
(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octane
CID 10714990
methyl (1S,2R,3S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22860160
1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68931630
(1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10088338
4-[bis(4-fluorophenyl)methoxy]-1-methylpiperidine;(E)-but-2-enedioic acid
CID 19874421
4-[bis(4-fluorophenyl)methoxy]-1-methylpiperidine;but-2-enedioic acid
CID 67831676
3-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]propanoic acid;hydrochloride
CID 67831048

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of ethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate (CID 71458016) is ethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for ethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for ethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate is CCOC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C.
What is the InChIKey of ethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is BBQBTBVMEIXHOV-INAZGPRKSA-N. The full InChI is InChI=1S/C24H27F2NO3/c1-3-29-24(28)21-13-19-12-20(14-22(21)27(19)2)30-23(15-4-8-17(25)9-5-15)16-6-10-18(26)11-7-16/h4-11,19-23H,3,12-14H2,1-2H3/t19?,20-,21-,22?/m0/s1.
What are the key properties of ethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate?
ethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 415.48 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 71458016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).