methyl 2-phenylazepane-2-carboxylate

C14H19NO2 — CID 102027504

IUPACmethyl 2-phenylazepane-2-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCCCCN1
InChIInChI=1S/C14H19NO2/c1-17-13(16)14(10-6-3-7-11-15-14)12-8-4-2-5-9-12/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3
InChIKeyHYPCGXHYMCSNFC-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.22
Rot. Bonds2

About methyl 2-phenylazepane-2-carboxylate

methyl 2-phenylazepane-2-carboxylate (PubChem CID 102027504) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl 2-phenylazepane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-phenylazepane-2-carboxylate
PubChem CID102027504
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl 2-phenylazepane-2-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCCCCN1
InChIInChI=1S/C14H19NO2/c1-17-13(16)14(10-6-3-7-11-15-14)12-8-4-2-5-9-12/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3
InChIKeyHYPCGXHYMCSNFC-UHFFFAOYSA-N
XLogP2.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-phenylpyrrolidin-2-yl)ethanone
CID 91015511
methyl (2R,5S)-5-hydroxy-5-methyl-6-oxo-2-phenylpiperidine-2-carboxylate
CID 101131203
methyl (2R)-2-phenyloxolane-2-carboxylate
CID 167251855
methyl 2-phenyloxolane-2-carboxylate
CID 164680656
methyl 2-(5-bromothiophen-2-yl)pyrrolidine-2-carboxylate
CID 115103355
2-(2-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 70486714
2-phenylpiperidin-2-ol
CID 173102945
(2-phenylpiperidin-2-yl)methyl acetate
CID 141381803
methyl (2S,5R)-5-acetamido-5-methyl-6-oxo-2-phenylpiperidine-2-carboxylate
CID 101252237
methyl (1S)-2,2-dichloro-1-phenylcyclopropane-1-carboxylate
CID 7127361
methyl 1-phenylselanylcyclohexane-1-carboxylate
CID 131855314
methyl 2-phenylspiro[2.3]hexane-2-carboxylate
CID 134589125

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenylazepane-2-carboxylate?
The IUPAC name of methyl 2-phenylazepane-2-carboxylate (CID 102027504) is methyl 2-phenylazepane-2-carboxylate.
What is the SMILES notation for methyl 2-phenylazepane-2-carboxylate?
The canonical SMILES for methyl 2-phenylazepane-2-carboxylate is COC(=O)C1(c2ccccc2)CCCCCN1.
What is the InChIKey of methyl 2-phenylazepane-2-carboxylate?
The InChIKey is HYPCGXHYMCSNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-17-13(16)14(10-6-3-7-11-15-14)12-8-4-2-5-9-12/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3.
What are the key properties of methyl 2-phenylazepane-2-carboxylate?
methyl 2-phenylazepane-2-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenylazepane-2-carboxylate is sourced from PubChem (CID 102027504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).