4-phenylmethoxyazepane-1-carboxylic acid

C14H19NO3 — CID 77320736

IUPAC4-phenylmethoxyazepane-1-carboxylic acid
SMILESO=C(O)N1CCCC(OCc2ccccc2)CC1
InChIInChI=1S/C14H19NO3/c16-14(17)15-9-4-7-13(8-10-15)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,16,17)
InChIKeySDOUALZZAFQIAC-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.74
Rot. Bonds3

About 4-phenylmethoxyazepane-1-carboxylic acid

4-phenylmethoxyazepane-1-carboxylic acid (PubChem CID 77320736) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-phenylmethoxyazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-phenylmethoxyazepane-1-carboxylic acid
PubChem CID77320736
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-phenylmethoxyazepane-1-carboxylic acid
SMILESO=C(O)N1CCCC(OCc2ccccc2)CC1
InChIInChI=1S/C14H19NO3/c16-14(17)15-9-4-7-13(8-10-15)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,16,17)
InChIKeySDOUALZZAFQIAC-UHFFFAOYSA-N
XLogP2.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-4-phenylmethoxypiperidine-1-carboxamide
CID 131216132
4-(4-phenylmethoxypiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 120672848
2-(4-hydroxyphenyl)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 78828531
cyclohex-3-en-1-yl-(4-phenylmethoxypiperidin-1-yl)methanone
CID 86913113
azane;cyclopentyloxymethylbenzene
CID 69411306
(4-aminophenyl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 119697040
[(3R)-1-(naphthalene-1-carbonyl)piperidin-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 51927556
(2,3-dichlorophenyl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 55460870
2-amino-2-phenyl-1-(4-phenylmethoxypiperidin-1-yl)propan-1-one
CID 120587581
[(3S)-oxolan-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 95272421
[4-(aminomethyl)phenyl]-(4-phenylmethoxypiperidin-1-yl)methanone;hydrochloride
CID 119275315
4-phenylmethoxypiperidine-1-sulfonic acid
CID 174878483

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxyazepane-1-carboxylic acid?
The IUPAC name of 4-phenylmethoxyazepane-1-carboxylic acid (CID 77320736) is 4-phenylmethoxyazepane-1-carboxylic acid.
What is the SMILES notation for 4-phenylmethoxyazepane-1-carboxylic acid?
The canonical SMILES for 4-phenylmethoxyazepane-1-carboxylic acid is O=C(O)N1CCCC(OCc2ccccc2)CC1.
What is the InChIKey of 4-phenylmethoxyazepane-1-carboxylic acid?
The InChIKey is SDOUALZZAFQIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c16-14(17)15-9-4-7-13(8-10-15)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,16,17).
What are the key properties of 4-phenylmethoxyazepane-1-carboxylic acid?
4-phenylmethoxyazepane-1-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxyazepane-1-carboxylic acid is sourced from PubChem (CID 77320736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).