benzyl 2,4-dimethylazepane-1-carboxylate

C16H23NO2 — CID 118248110

IUPACbenzyl 2,4-dimethylazepane-1-carboxylate
SMILESCC1CCCN(C(=O)OCc2ccccc2)C(C)C1
InChIInChI=1S/C16H23NO2/c1-13-7-6-10-17(14(2)11-13)16(18)19-12-15-8-4-3-5-9-15/h3-5,8-9,13-14H,6-7,10-12H2,1-2H3
InChIKeyCPUGOUQMZPJELV-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.83
Rot. Bonds2

About benzyl 2,4-dimethylazepane-1-carboxylate

benzyl 2,4-dimethylazepane-1-carboxylate (PubChem CID 118248110) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is benzyl 2,4-dimethylazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2,4-dimethylazepane-1-carboxylate
PubChem CID118248110
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namebenzyl 2,4-dimethylazepane-1-carboxylate
SMILESCC1CCCN(C(=O)OCc2ccccc2)C(C)C1
InChIInChI=1S/C16H23NO2/c1-13-7-6-10-17(14(2)11-13)16(18)19-12-15-8-4-3-5-9-15/h3-5,8-9,13-14H,6-7,10-12H2,1-2H3
InChIKeyCPUGOUQMZPJELV-UHFFFAOYSA-N
XLogP3.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 4-hydroxy-2-methylazepane-1-carboxylate
CID 118230323
benzyl 4-bromo-2-methylpiperidine-1-carboxylate
CID 119029057
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate
CID 130581143
benzyl 4-cyano-2-methylpiperidine-1-carboxylate
CID 22248395
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 125117167
benzyl 2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3556516
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973

Frequently Asked Questions

What is the IUPAC name of benzyl 2,4-dimethylazepane-1-carboxylate?
The IUPAC name of benzyl 2,4-dimethylazepane-1-carboxylate (CID 118248110) is benzyl 2,4-dimethylazepane-1-carboxylate.
What is the SMILES notation for benzyl 2,4-dimethylazepane-1-carboxylate?
The canonical SMILES for benzyl 2,4-dimethylazepane-1-carboxylate is CC1CCCN(C(=O)OCc2ccccc2)C(C)C1.
What is the InChIKey of benzyl 2,4-dimethylazepane-1-carboxylate?
The InChIKey is CPUGOUQMZPJELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13-7-6-10-17(14(2)11-13)16(18)19-12-15-8-4-3-5-9-15/h3-5,8-9,13-14H,6-7,10-12H2,1-2H3.
What are the key properties of benzyl 2,4-dimethylazepane-1-carboxylate?
benzyl 2,4-dimethylazepane-1-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,4-dimethylazepane-1-carboxylate is sourced from PubChem (CID 118248110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).