2-O-benzyl 7-O-methyl (1R,5S,7R)-9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2,7-dicarboxylate

C19H23NO5 — CID 131738333

IUPAC2-O-benzyl 7-O-methyl (1R,5S,7R)-9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2,7-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CC(=O)C(C(=O)OCc3ccccc3)[C@@H](C1)N2C
InChIInChI=1S/C19H23NO5/c1-20-14-8-13(18(22)24-2)9-15(20)17(16(21)10-14)19(23)25-11-12-6-4-3-5-7-12/h3-7,13-15,17H,8-11H2,1-2H3/t13-,14+,15-,17?/m1/s1
InChIKeyCQARKRKLQIEEBO-AWVCJSPBSA-N
MW345.39 g/mol
LogP1.57
Rot. Bonds4

About 2-O-benzyl 7-O-methyl (1R,5S,7R)-9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2,7-dicarboxylate

2-O-benzyl 7-O-methyl (1R,5S,7R)-9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2,7-dicarboxylate (PubChem CID 131738333) has the molecular formula C19H23NO5 and a molecular weight of 345.39 g/mol. Its IUPAC name is 2-O-benzyl 7-O-methyl (1R,5S,7R)-9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2,7-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 7-O-methyl (1R,5S,7R)-9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2,7-dicarboxylate
PubChem CID131738333
Molecular FormulaC19H23NO5
Molecular Weight345.39 g/mol
Exact Mass345.16
IUPAC Name2-O-benzyl 7-O-methyl (1R,5S,7R)-9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2,7-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CC(=O)C(C(=O)OCc3ccccc3)[C@@H](C1)N2C
InChIInChI=1S/C19H23NO5/c1-20-14-8-13(18(22)24-2)9-15(20)17(16(21)10-14)19(23)25-11-12-6-4-3-5-7-12/h3-7,13-15,17H,8-11H2,1-2H3/t13-,14+,15-,17?/m1/s1
InChIKeyCQARKRKLQIEEBO-AWVCJSPBSA-N
XLogP1.57
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11054920
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
benzyl 2,5-dioxocyclopentane-1-carboxylate
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CID 11381482
1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate
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CID 153256212
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 4-bromo-3-oxocyclohexane-1-carboxylate
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1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338
benzyl 1,6-dimethyl-4-oxopiperidine-3-carboxylate
CID 175064771

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 7-O-methyl (1R,5S,7R)-9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2,7-dicarboxylate?
The IUPAC name of 2-O-benzyl 7-O-methyl (1R,5S,7R)-9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2,7-dicarboxylate (CID 131738333) is 2-O-benzyl 7-O-methyl (1R,5S,7R)-9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2,7-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 7-O-methyl (1R,5S,7R)-9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2,7-dicarboxylate?
The canonical SMILES for 2-O-benzyl 7-O-methyl (1R,5S,7R)-9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2,7-dicarboxylate is COC(=O)[C@@H]1C[C@H]2CC(=O)C(C(=O)OCc3ccccc3)[C@@H](C1)N2C.
What is the InChIKey of 2-O-benzyl 7-O-methyl (1R,5S,7R)-9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2,7-dicarboxylate?
The InChIKey is CQARKRKLQIEEBO-AWVCJSPBSA-N. The full InChI is InChI=1S/C19H23NO5/c1-20-14-8-13(18(22)24-2)9-15(20)17(16(21)10-14)19(23)25-11-12-6-4-3-5-7-12/h3-7,13-15,17H,8-11H2,1-2H3/t13-,14+,15-,17?/m1/s1.
What are the key properties of 2-O-benzyl 7-O-methyl (1R,5S,7R)-9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2,7-dicarboxylate?
2-O-benzyl 7-O-methyl (1R,5S,7R)-9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2,7-dicarboxylate has a molecular weight of 345.39 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 7-O-methyl (1R,5S,7R)-9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2,7-dicarboxylate is sourced from PubChem (CID 131738333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).