benzyl 4-ethyl-4-methyl-5-oxoazocane-1-carboxylate

C18H25NO3 — CID 122548069

IUPACbenzyl 4-ethyl-4-methyl-5-oxoazocane-1-carboxylate
SMILESCCC1(C)CCN(C(=O)OCc2ccccc2)CCCC1=O
InChIInChI=1S/C18H25NO3/c1-3-18(2)11-13-19(12-7-10-16(18)20)17(21)22-14-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-14H2,1-2H3
InChIKeyFXMNQFFWTVAHPM-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.79
Rot. Bonds3

About benzyl 4-ethyl-4-methyl-5-oxoazocane-1-carboxylate

benzyl 4-ethyl-4-methyl-5-oxoazocane-1-carboxylate (PubChem CID 122548069) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is benzyl 4-ethyl-4-methyl-5-oxoazocane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-ethyl-4-methyl-5-oxoazocane-1-carboxylate
PubChem CID122548069
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namebenzyl 4-ethyl-4-methyl-5-oxoazocane-1-carboxylate
SMILESCCC1(C)CCN(C(=O)OCc2ccccc2)CCCC1=O
InChIInChI=1S/C18H25NO3/c1-3-18(2)11-13-19(12-7-10-16(18)20)17(21)22-14-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-14H2,1-2H3
InChIKeyFXMNQFFWTVAHPM-UHFFFAOYSA-N
XLogP3.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate
CID 169265710
benzyl piperidine-1-carboxylate
CID 158057698
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423
benzyl 4-ethenyl-4-ethylpiperidine-1-carboxylate
CID 177321267
benzyl 4-hydroxy-4-phenylazepane-1-carboxylate
CID 138755008
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-amino-3-ethylpiperidine-1-carboxylate
CID 165464075
benzyl 2-oxo-1-oxa-9-azaspiro[4.6]undecane-9-carboxylate
CID 165343304
benzyl 3,3-dimethyl-4-oxopiperidine-1-carboxylate
CID 22278861
benzyl 3-ethyl-3-hydroxypyrrolidine-1-carboxylate
CID 134177582
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995

Frequently Asked Questions

What is the IUPAC name of benzyl 4-ethyl-4-methyl-5-oxoazocane-1-carboxylate?
The IUPAC name of benzyl 4-ethyl-4-methyl-5-oxoazocane-1-carboxylate (CID 122548069) is benzyl 4-ethyl-4-methyl-5-oxoazocane-1-carboxylate.
What is the SMILES notation for benzyl 4-ethyl-4-methyl-5-oxoazocane-1-carboxylate?
The canonical SMILES for benzyl 4-ethyl-4-methyl-5-oxoazocane-1-carboxylate is CCC1(C)CCN(C(=O)OCc2ccccc2)CCCC1=O.
What is the InChIKey of benzyl 4-ethyl-4-methyl-5-oxoazocane-1-carboxylate?
The InChIKey is FXMNQFFWTVAHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-3-18(2)11-13-19(12-7-10-16(18)20)17(21)22-14-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-14H2,1-2H3.
What are the key properties of benzyl 4-ethyl-4-methyl-5-oxoazocane-1-carboxylate?
benzyl 4-ethyl-4-methyl-5-oxoazocane-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-ethyl-4-methyl-5-oxoazocane-1-carboxylate is sourced from PubChem (CID 122548069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).