3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid

C16H23NO3 — CID 117245121

IUPAC3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CN2CCCCCC2)C(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-20-14-8-6-13(7-9-14)15(16(18)19)12-17-10-4-2-3-5-11-17/h6-9,15H,2-5,10-12H2,1H3,(H,18,19)
InChIKeyCHJYGKUXKKFPQH-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.74
Rot. Bonds5

About 3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid

3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid (PubChem CID 117245121) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid
PubChem CID117245121
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CN2CCCCCC2)C(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-20-14-8-6-13(7-9-14)15(16(18)19)12-17-10-4-2-3-5-11-17/h6-9,15H,2-5,10-12H2,1H3,(H,18,19)
InChIKeyCHJYGKUXKKFPQH-UHFFFAOYSA-N
XLogP2.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethylphenyl)-3-piperidin-1-ylpropanoic acid
CID 82090555
2-phenyl-3-piperidin-1-ylpropanoic acid;hydrochloride
CID 67449753
2-(azepan-1-yl)-1-(4-methoxyphenyl)ethanol
CID 54944635
2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 119031136
2-(3-fluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 82092193
[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid
CID 68513118
3-fluoro-2-(4-methoxyphenyl)propanoic acid
CID 20555403
(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylacetic acid
CID 40787042
2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride
CID 3064490
2-(4-methoxyphenyl)-3-[4-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
CID 22682509
[(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ylpropyl] benzoate
CID 7411313
(2R)-2-(4-methoxyphenyl)pent-4-enoic acid
CID 124577541

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid (CID 117245121) is 3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid is COc1ccc(C(CN2CCCCCC2)C(=O)O)cc1.
What is the InChIKey of 3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid?
The InChIKey is CHJYGKUXKKFPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-20-14-8-6-13(7-9-14)15(16(18)19)12-17-10-4-2-3-5-11-17/h6-9,15H,2-5,10-12H2,1H3,(H,18,19).
What are the key properties of 3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid?
3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117245121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).