3-O-benzyl 2-O-methyl (1R,2S,4R,5S,6S)-6-hydroxy-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate

C28H27NO5 — CID 138978981

IUPAC3-O-benzyl 2-O-methyl (1R,2S,4R,5S,6S)-6-hydroxy-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1N(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)[C@H]2[C@@H](O)C[C@]21c1ccccc1
InChIInChI=1S/C28H27NO5/c1-33-26(31)25-28(21-15-9-4-10-16-21)17-22(30)23(28)24(20-13-7-3-8-14-20)29(25)27(32)34-18-19-11-5-2-6-12-19/h2-16,22-25,30H,17-18H2,1H3/t22-,23+,24-,25+,28-/m0/s1
InChIKeyJCRDNMFNLAQZFW-BBALPUGFSA-N
MW457.53 g/mol
LogP4.24
Rot. Bonds5

About 3-O-benzyl 2-O-methyl (1R,2S,4R,5S,6S)-6-hydroxy-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate

3-O-benzyl 2-O-methyl (1R,2S,4R,5S,6S)-6-hydroxy-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate (PubChem CID 138978981) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-O-benzyl 2-O-methyl (1R,2S,4R,5S,6S)-6-hydroxy-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 2-O-methyl (1R,2S,4R,5S,6S)-6-hydroxy-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
PubChem CID138978981
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name3-O-benzyl 2-O-methyl (1R,2S,4R,5S,6S)-6-hydroxy-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1N(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)[C@H]2[C@@H](O)C[C@]21c1ccccc1
InChIInChI=1S/C28H27NO5/c1-33-26(31)25-28(21-15-9-4-10-16-21)17-22(30)23(28)24(20-13-7-3-8-14-20)29(25)27(32)34-18-19-11-5-2-6-12-19/h2-16,22-25,30H,17-18H2,1H3/t22-,23+,24-,25+,28-/m0/s1
InChIKeyJCRDNMFNLAQZFW-BBALPUGFSA-N
XLogP4.24
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-O-benzyl 2-O-methyl (1R,2S,4R,5S,6S)-6-hydroxy-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate with MolForge

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Related Compounds

3-O-benzyl 2-O-methyl (1R,2S,4R,5S)-6-oxo-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 138978763
benzyl (1R,2S,4R,5S,6S)-6-hydroxy-2-(hydroxymethyl)-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 138978765
5-O-benzyl 4-O-methyl (3aR,4S,6S,6aS)-2-oxo-3a,6-diphenyl-3,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-4,5-dicarboxylate
CID 138978766
benzyl (3S,6R,8R)-5-oxo-1,8-diphenyl-4-oxa-7-azatricyclo[4.3.0.03,9]nonane-7-carboxylate
CID 138978982
1-O-benzyl 5-O-methyl 2-(1-hydroxyethyl)-3-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]pentanedioate
CID 90662439
1-Benzyl 5-methyl 2-(1-hydroxyethyl)-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)pentanedioate
CID 373028
(2R*,3S*,4S*,5S*)-1-benzyloxycarbonyl-4-benzyloxymethyl-5-hydroxymethyl-3-methoxycarbonyl-2-phenylpyrrolidine
CID 15454934
Ditert-butyl 4-benzyl-5-hydroxy-5-phenylpyrrolidine-1,2-dicarboxylate
CID 19709607
Benzyl 4-benzyl-4-(3-hydroxypropyl)-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 19810530
1-O-benzyl 3-O-methyl 5-(hydroxymethyl)-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 53963552
4-Benzyl-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 54311929
(2S,3S,5S)-1-benzyl-3-methyl-2-phenylmethoxycarbonyl-5-(pyrrolidine-1-carbonyloxy)piperidine-3-carboxylic acid
CID 67304720

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 2-O-methyl (1R,2S,4R,5S,6S)-6-hydroxy-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 2-O-methyl (1R,2S,4R,5S,6S)-6-hydroxy-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate (CID 138978981) is 3-O-benzyl 2-O-methyl (1R,2S,4R,5S,6S)-6-hydroxy-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 2-O-methyl (1R,2S,4R,5S,6S)-6-hydroxy-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 2-O-methyl (1R,2S,4R,5S,6S)-6-hydroxy-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate is COC(=O)[C@H]1N(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)[C@H]2[C@@H](O)C[C@]21c1ccccc1.
What is the InChIKey of 3-O-benzyl 2-O-methyl (1R,2S,4R,5S,6S)-6-hydroxy-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
The InChIKey is JCRDNMFNLAQZFW-BBALPUGFSA-N. The full InChI is InChI=1S/C28H27NO5/c1-33-26(31)25-28(21-15-9-4-10-16-21)17-22(30)23(28)24(20-13-7-3-8-14-20)29(25)27(32)34-18-19-11-5-2-6-12-19/h2-16,22-25,30H,17-18H2,1H3/t22-,23+,24-,25+,28-/m0/s1.
What are the key properties of 3-O-benzyl 2-O-methyl (1R,2S,4R,5S,6S)-6-hydroxy-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
3-O-benzyl 2-O-methyl (1R,2S,4R,5S,6S)-6-hydroxy-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate has a molecular weight of 457.53 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 2-O-methyl (1R,2S,4R,5S,6S)-6-hydroxy-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate is sourced from PubChem (CID 138978981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).