bis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate

C38H46N2O8 — CID 102437326

IUPACbis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate
SMILESCOC(=O)C1C(OC(=O)C2C(c3ccccc3)C(C(=O)OC3C[C@@H]4CC[C@H](C3C(=O)OC)N4C)C2c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C38H46N2O8/c1-39-23-15-17-25(39)31(35(41)45-3)27(19-23)47-37(43)33-29(21-11-7-5-8-12-21)34(30(33)22-13-9-6-10-14-22)38(44)48-28-20-24-16-18-26(40(24)2)32(28)36(42)46-4/h5-14,23-34H,15-20H2,1-4H3/t23-,24-,25+,26+,27?,28?,29?,30?,31?,32?,33?,34?/m0/s1
InChIKeyBUOSLGZEBFSUDD-SDFURHTHSA-N
MW658.79 g/mol
LogP3.93
Rot. Bonds8

About bis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate

bis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate (PubChem CID 102437326) has the molecular formula C38H46N2O8 and a molecular weight of 658.79 g/mol. Its IUPAC name is bis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate
PubChem CID102437326
Molecular FormulaC38H46N2O8
Molecular Weight658.79 g/mol
Exact Mass658.33
IUPAC Namebis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate
SMILESCOC(=O)C1C(OC(=O)C2C(c3ccccc3)C(C(=O)OC3C[C@@H]4CC[C@H](C3C(=O)OC)N4C)C2c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C38H46N2O8/c1-39-23-15-17-25(39)31(35(41)45-3)27(19-23)47-37(43)33-29(21-11-7-5-8-12-21)34(30(33)22-13-9-6-10-14-22)38(44)48-28-20-24-16-18-26(40(24)2)32(28)36(42)46-4/h5-14,23-34H,15-20H2,1-4H3/t23-,24-,25+,26+,27?,28?,29?,30?,31?,32?,33?,34?/m0/s1
InChIKeyBUOSLGZEBFSUDD-SDFURHTHSA-N
XLogP3.93
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.79
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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
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
(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,3R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67768471
methyl (1R,2R,3S,5S)-3-(2-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 14651441
methyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10354317

Frequently Asked Questions

What is the IUPAC name of bis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate?
The IUPAC name of bis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate (CID 102437326) is bis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate.
What is the SMILES notation for bis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate?
The canonical SMILES for bis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate is COC(=O)C1C(OC(=O)C2C(c3ccccc3)C(C(=O)OC3C[C@@H]4CC[C@H](C3C(=O)OC)N4C)C2c2ccccc2)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of bis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate?
The InChIKey is BUOSLGZEBFSUDD-SDFURHTHSA-N. The full InChI is InChI=1S/C38H46N2O8/c1-39-23-15-17-25(39)31(35(41)45-3)27(19-23)47-37(43)33-29(21-11-7-5-8-12-21)34(30(33)22-13-9-6-10-14-22)38(44)48-28-20-24-16-18-26(40(24)2)32(28)36(42)46-4/h5-14,23-34H,15-20H2,1-4H3/t23-,24-,25+,26+,27?,28?,29?,30?,31?,32?,33?,34?/m0/s1.
What are the key properties of bis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate?
bis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate has a molecular weight of 658.79 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 102437326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).