methyl (1R,2R,3R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C23H27NO3 — CID 67768471

IUPACmethyl (1R,2R,3R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1OC(c1ccccc1)c1ccccc1)N2C
InChIInChI=1S/C23H27NO3/c1-24-18-13-14-19(24)21(23(25)26-2)20(15-18)27-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-22H,13-15H2,1-2H3/t18-,19+,20+,21+/m0/s1
InChIKeyJHZOGWJGKSOSOG-DOIPELPJSA-N
MW365.47 g/mol
LogP3.82
Rot. Bonds5

About methyl (1R,2R,3R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2R,3R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 67768471) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is methyl (1R,2R,3R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID67768471
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Namemethyl (1R,2R,3R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1OC(c1ccccc1)c1ccccc1)N2C
InChIInChI=1S/C23H27NO3/c1-24-18-13-14-19(24)21(23(25)26-2)20(15-18)27-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-22H,13-15H2,1-2H3/t18-,19+,20+,21+/m0/s1
InChIKeyJHZOGWJGKSOSOG-DOIPELPJSA-N
XLogP3.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2R,3R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,3S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22860160
methyl (1R,2S,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644005
methyl (3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 5315982
CID 87317016
CID 87317016
cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69019997
bis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate
CID 102437326
bis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (1S,2R,3S,4R)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 102437327
(2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;methyl (2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 159379314
methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid
CID 67574114
ethanol;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69027756
methyl (1S,2R,3S,5S)-3-(2-hydroxybenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165363645
methyl (1R,2R,3S,5S)-3-(2-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 14651441

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2R,3R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 67768471) is methyl (1R,2R,3R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1OC(c1ccccc1)c1ccccc1)N2C.
What is the InChIKey of methyl (1R,2R,3R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is JHZOGWJGKSOSOG-DOIPELPJSA-N. The full InChI is InChI=1S/C23H27NO3/c1-24-18-13-14-19(24)21(23(25)26-2)20(15-18)27-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-22H,13-15H2,1-2H3/t18-,19+,20+,21+/m0/s1.
What are the key properties of methyl (1R,2R,3R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2R,3R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 365.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 67768471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).