benzyl 2-oxo-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate

C15H18N2O3 — CID 130759567

IUPACbenzyl 2-oxo-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate
SMILESO=C1CN(C(=O)OCc2ccccc2)C2CCCN1C2
InChIInChI=1S/C15H18N2O3/c18-14-10-17(13-7-4-8-16(14)9-13)15(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKeyOVIRBLJUOIEZNK-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.63
Rot. Bonds2

About benzyl 2-oxo-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate

benzyl 2-oxo-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate (PubChem CID 130759567) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is benzyl 2-oxo-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-oxo-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate
PubChem CID130759567
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namebenzyl 2-oxo-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate
SMILESO=C1CN(C(=O)OCc2ccccc2)C2CCCN1C2
InChIInChI=1S/C15H18N2O3/c18-14-10-17(13-7-4-8-16(14)9-13)15(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKeyOVIRBLJUOIEZNK-UHFFFAOYSA-N
XLogP1.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
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CID 130159978
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
1-hydroxypyrrolidine-2,5-dione;(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70459908
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl 4-hydroxy-2-methylazepane-1-carboxylate
CID 118230323
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
1-O-benzyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 853482

Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxo-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate?
The IUPAC name of benzyl 2-oxo-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate (CID 130759567) is benzyl 2-oxo-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate.
What is the SMILES notation for benzyl 2-oxo-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate?
The canonical SMILES for benzyl 2-oxo-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate is O=C1CN(C(=O)OCc2ccccc2)C2CCCN1C2.
What is the InChIKey of benzyl 2-oxo-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate?
The InChIKey is OVIRBLJUOIEZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-14-10-17(13-7-4-8-16(14)9-13)15(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2.
What are the key properties of benzyl 2-oxo-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate?
benzyl 2-oxo-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxo-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate is sourced from PubChem (CID 130759567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).