benzyl 4-hydroxy-2-methylazepane-1-carboxylate

C15H21NO3 — CID 118230323

IUPACbenzyl 4-hydroxy-2-methylazepane-1-carboxylate
SMILESCC1CC(O)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO3/c1-12-10-14(17)8-5-9-16(12)15(18)19-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17H,5,8-11H2,1H3
InChIKeyXBGIWFHXYJJDQV-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.56
Rot. Bonds2

About benzyl 4-hydroxy-2-methylazepane-1-carboxylate

benzyl 4-hydroxy-2-methylazepane-1-carboxylate (PubChem CID 118230323) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is benzyl 4-hydroxy-2-methylazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-hydroxy-2-methylazepane-1-carboxylate
PubChem CID118230323
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namebenzyl 4-hydroxy-2-methylazepane-1-carboxylate
SMILESCC1CC(O)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO3/c1-12-10-14(17)8-5-9-16(12)15(18)19-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17H,5,8-11H2,1H3
InChIKeyXBGIWFHXYJJDQV-UHFFFAOYSA-N
XLogP2.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
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
benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate
CID 130581143
3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
benzyl 4-cyano-2-methylpiperidine-1-carboxylate
CID 22248395
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 125117167

Frequently Asked Questions

What is the IUPAC name of benzyl 4-hydroxy-2-methylazepane-1-carboxylate?
The IUPAC name of benzyl 4-hydroxy-2-methylazepane-1-carboxylate (CID 118230323) is benzyl 4-hydroxy-2-methylazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-hydroxy-2-methylazepane-1-carboxylate?
The canonical SMILES for benzyl 4-hydroxy-2-methylazepane-1-carboxylate is CC1CC(O)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-hydroxy-2-methylazepane-1-carboxylate?
The InChIKey is XBGIWFHXYJJDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-12-10-14(17)8-5-9-16(12)15(18)19-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17H,5,8-11H2,1H3.
What are the key properties of benzyl 4-hydroxy-2-methylazepane-1-carboxylate?
benzyl 4-hydroxy-2-methylazepane-1-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-hydroxy-2-methylazepane-1-carboxylate is sourced from PubChem (CID 118230323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).