methyl 2-benzylazepane-1-carboxylate

C15H21NO2 — CID 102314657

IUPACmethyl 2-benzylazepane-1-carboxylate
SMILESCOC(=O)N1CCCCCC1Cc1ccccc1
InChIInChI=1S/C15H21NO2/c1-18-15(17)16-11-7-3-6-10-14(16)12-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3
InChIKeyRYAXVNGVUVGFBS-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.24
Rot. Bonds2

About methyl 2-benzylazepane-1-carboxylate

methyl 2-benzylazepane-1-carboxylate (PubChem CID 102314657) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 2-benzylazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzylazepane-1-carboxylate
PubChem CID102314657
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 2-benzylazepane-1-carboxylate
SMILESCOC(=O)N1CCCCCC1Cc1ccccc1
InChIInChI=1S/C15H21NO2/c1-18-15(17)16-11-7-3-6-10-14(16)12-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3
InChIKeyRYAXVNGVUVGFBS-UHFFFAOYSA-N
XLogP3.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
CID 95310445
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one
CID 95295343
2-benzyl-N-(3,5-dimethoxyphenyl)piperidine-1-carboxamide
CID 51134992
2-acetamido-N-[2-[(2R)-2-benzylpiperidin-1-yl]-2-oxoethyl]acetamide
CID 95286390
1-(2-benzylpyrrolidin-1-yl)-3-bromo-2-methylpropan-1-one
CID 159719020
methyl 5-(2-benzylpyrrolidine-1-carbonyl)thiophene-2-carboxylate
CID 134050453
2-(2-benzylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 119183550
(5R)-5-[(2S)-2-benzylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 95351095

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylazepane-1-carboxylate?
The IUPAC name of methyl 2-benzylazepane-1-carboxylate (CID 102314657) is methyl 2-benzylazepane-1-carboxylate.
What is the SMILES notation for methyl 2-benzylazepane-1-carboxylate?
The canonical SMILES for methyl 2-benzylazepane-1-carboxylate is COC(=O)N1CCCCCC1Cc1ccccc1.
What is the InChIKey of methyl 2-benzylazepane-1-carboxylate?
The InChIKey is RYAXVNGVUVGFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-18-15(17)16-11-7-3-6-10-14(16)12-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3.
What are the key properties of methyl 2-benzylazepane-1-carboxylate?
methyl 2-benzylazepane-1-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylazepane-1-carboxylate is sourced from PubChem (CID 102314657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).