benzyl (6Z)-10-oxo-2,3,4,5,8,9-hexahydroazecine-1-carboxylate

C17H21NO3 — CID 10517395

IUPACbenzyl (6Z)-10-oxo-2,3,4,5,8,9-hexahydroazecine-1-carboxylate
SMILESO=C1CC/C=C\CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO3/c19-16-12-8-3-1-2-4-9-13-18(16)17(20)21-14-15-10-6-5-7-11-15/h1,3,5-7,10-11H,2,4,8-9,12-14H2/b3-1-
InChIKeyAZCDXRCCFKLLED-IWQZZHSRSA-N
MW287.36 g/mol
LogP3.67
Rot. Bonds2

About benzyl (6Z)-10-oxo-2,3,4,5,8,9-hexahydroazecine-1-carboxylate

benzyl (6Z)-10-oxo-2,3,4,5,8,9-hexahydroazecine-1-carboxylate (PubChem CID 10517395) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is benzyl (6Z)-10-oxo-2,3,4,5,8,9-hexahydroazecine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (6Z)-10-oxo-2,3,4,5,8,9-hexahydroazecine-1-carboxylate
PubChem CID10517395
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namebenzyl (6Z)-10-oxo-2,3,4,5,8,9-hexahydroazecine-1-carboxylate
SMILESO=C1CC/C=C\CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO3/c19-16-12-8-3-1-2-4-9-13-18(16)17(20)21-14-15-10-6-5-7-11-15/h1,3,5-7,10-11H,2,4,8-9,12-14H2/b3-1-
InChIKeyAZCDXRCCFKLLED-IWQZZHSRSA-N
XLogP3.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3,4-dihydro-2H-pyridine-1-carboxylate
CID 15637681
benzyl piperidine-1-carboxylate
CID 158057698
benzyl (4R)-4-methyl-2-oxopiperidine-1-carboxylate
CID 22872591
benzyl 2,4-dioxopyrrolidine-1-carboxylate
CID 10847223
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 2-oxo-1,3-thiazolidine-3-carboxylate
CID 86013885
benzyl 2H-azete-1-carboxylate
CID 140983848
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881
benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 143937845
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
1-O-benzyl 3-O-methyl 2-oxopiperidine-1,3-dicarboxylate
CID 54081936

Frequently Asked Questions

What is the IUPAC name of benzyl (6Z)-10-oxo-2,3,4,5,8,9-hexahydroazecine-1-carboxylate?
The IUPAC name of benzyl (6Z)-10-oxo-2,3,4,5,8,9-hexahydroazecine-1-carboxylate (CID 10517395) is benzyl (6Z)-10-oxo-2,3,4,5,8,9-hexahydroazecine-1-carboxylate.
What is the SMILES notation for benzyl (6Z)-10-oxo-2,3,4,5,8,9-hexahydroazecine-1-carboxylate?
The canonical SMILES for benzyl (6Z)-10-oxo-2,3,4,5,8,9-hexahydroazecine-1-carboxylate is O=C1CC/C=C\CCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (6Z)-10-oxo-2,3,4,5,8,9-hexahydroazecine-1-carboxylate?
The InChIKey is AZCDXRCCFKLLED-IWQZZHSRSA-N. The full InChI is InChI=1S/C17H21NO3/c19-16-12-8-3-1-2-4-9-13-18(16)17(20)21-14-15-10-6-5-7-11-15/h1,3,5-7,10-11H,2,4,8-9,12-14H2/b3-1-.
What are the key properties of benzyl (6Z)-10-oxo-2,3,4,5,8,9-hexahydroazecine-1-carboxylate?
benzyl (6Z)-10-oxo-2,3,4,5,8,9-hexahydroazecine-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6Z)-10-oxo-2,3,4,5,8,9-hexahydroazecine-1-carboxylate is sourced from PubChem (CID 10517395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).