benzyl 5-hydroxy-2-methylazepane-1-carboxylate

C15H21NO3 — CID 166141672

IUPACbenzyl 5-hydroxy-2-methylazepane-1-carboxylate
SMILESCC1CCC(O)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO3/c1-12-7-8-14(17)9-10-16(12)15(18)19-11-13-5-3-2-4-6-13/h2-6,12,14,17H,7-11H2,1H3
InChIKeyNPTWVKWYOCHSOC-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.56
Rot. Bonds2

About benzyl 5-hydroxy-2-methylazepane-1-carboxylate

benzyl 5-hydroxy-2-methylazepane-1-carboxylate (PubChem CID 166141672) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is benzyl 5-hydroxy-2-methylazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-hydroxy-2-methylazepane-1-carboxylate
PubChem CID166141672
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namebenzyl 5-hydroxy-2-methylazepane-1-carboxylate
SMILESCC1CCC(O)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO3/c1-12-7-8-14(17)9-10-16(12)15(18)19-11-13-5-3-2-4-6-13/h2-6,12,14,17H,7-11H2,1H3
InChIKeyNPTWVKWYOCHSOC-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

Analyze benzyl 5-hydroxy-2-methylazepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
benzyl 4-hydroxy-2-methylazepane-1-carboxylate
CID 118230323
benzyl 4-bromo-2-methylpiperidine-1-carboxylate
CID 119029057
(2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid
CID 131712678
benzyl (2R,5R,6R)-5-amino-6-hydroxy-2-methylazepane-1-carboxylate
CID 11521972
benzyl (2R,6R)-5-amino-6-hydroxy-2-methylazepane-1-carboxylate
CID 154193684
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185
benzyl (2R,5S)-5-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 124523421

Frequently Asked Questions

What is the IUPAC name of benzyl 5-hydroxy-2-methylazepane-1-carboxylate?
The IUPAC name of benzyl 5-hydroxy-2-methylazepane-1-carboxylate (CID 166141672) is benzyl 5-hydroxy-2-methylazepane-1-carboxylate.
What is the SMILES notation for benzyl 5-hydroxy-2-methylazepane-1-carboxylate?
The canonical SMILES for benzyl 5-hydroxy-2-methylazepane-1-carboxylate is CC1CCC(O)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-hydroxy-2-methylazepane-1-carboxylate?
The InChIKey is NPTWVKWYOCHSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-12-7-8-14(17)9-10-16(12)15(18)19-11-13-5-3-2-4-6-13/h2-6,12,14,17H,7-11H2,1H3.
What are the key properties of benzyl 5-hydroxy-2-methylazepane-1-carboxylate?
benzyl 5-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 5-hydroxy-2-methylazepane-1-carboxylate is sourced from PubChem (CID 166141672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).