methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate

C29H31NO3 — CID 19797457

IUPACmethyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H31NO3/c1-32-29(31)25-14-8-9-21(19-25)20-33-28-24-15-17-30(18-16-24)27(28)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-14,19,24,26-28H,15-18,20H2,1H3
InChIKeyOFFUHIYCEAOYDH-UHFFFAOYSA-N
MW441.57 g/mol
LogP5.28
Rot. Bonds7

About methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate

methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate (PubChem CID 19797457) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate
PubChem CID19797457
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Namemethyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H31NO3/c1-32-29(31)25-14-8-9-21(19-25)20-33-28-24-15-17-30(18-16-24)27(28)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-14,19,24,26-28H,15-18,20H2,1H3
InChIKeyOFFUHIYCEAOYDH-UHFFFAOYSA-N
XLogP5.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate with MolForge

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Related Compounds

2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19797464
(2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 67695442
methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate
CID 67825948
(2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 10253941
3-[(3-methoxycarbonylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 146487208
(3S,4R,5S,6R)-6-benzhydryl-5-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride
CID 139786560
2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 18921965
methyl 4-[cyclopropyl(phenyl)methyl]benzoate
CID 164671070
methyl 3-[[1-(5-amino-2-pyridinyl)piperidin-4-yl]oxymethyl]benzoate
CID 57461822
methyl 4-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethyl]benzoate
CID 54348412
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065135
methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
CID 59382052

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate?
The IUPAC name of methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate (CID 19797457) is methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate?
The canonical SMILES for methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate is COC(=O)c1cccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate?
The InChIKey is OFFUHIYCEAOYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3/c1-32-29(31)25-14-8-9-21(19-25)20-33-28-24-15-17-30(18-16-24)27(28)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-14,19,24,26-28H,15-18,20H2,1H3.
What are the key properties of methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate?
methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate has a molecular weight of 441.57 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 19797457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).