1-[2-(4-hydroxyphenyl)acetyl]azepane-2-carboxylic acid

C15H19NO4 — CID 64558978

IUPAC1-[2-(4-hydroxyphenyl)acetyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C15H19NO4/c17-12-7-5-11(6-8-12)10-14(18)16-9-3-1-2-4-13(16)15(19)20/h5-8,13,17H,1-4,9-10H2,(H,19,20)
InChIKeyFWKHFVIHCJJZJD-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.79
Rot. Bonds3

About 1-[2-(4-hydroxyphenyl)acetyl]azepane-2-carboxylic acid

1-[2-(4-hydroxyphenyl)acetyl]azepane-2-carboxylic acid (PubChem CID 64558978) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[2-(4-hydroxyphenyl)acetyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-hydroxyphenyl)acetyl]azepane-2-carboxylic acid
PubChem CID64558978
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-[2-(4-hydroxyphenyl)acetyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C15H19NO4/c17-12-7-5-11(6-8-12)10-14(18)16-9-3-1-2-4-13(16)15(19)20/h5-8,13,17H,1-4,9-10H2,(H,19,20)
InChIKeyFWKHFVIHCJJZJD-UHFFFAOYSA-N
XLogP1.79
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(4-hydroxyphenyl)acetyl]azepane-2-carboxylic acid 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

1-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]piperidine-2-carboxylic acid
CID 119175715
1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 16796004
2-(4-hydroxyphenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 110465878
1-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-2-carboxylic acid
CID 119176054
(2R)-1-[2-(4-acetylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119372064
(2R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 78920281
(2R)-1-[2-[4-(dimethylamino)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 57426175
1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43239484
2-(4-hydroxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 14810985
1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid
CID 64559530
1-[2-[4-(difluoromethoxy)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 43170890
1-[2-(2,6-dichlorophenyl)acetyl]piperidine-2-carboxylic acid
CID 43239840

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxyphenyl)acetyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[2-(4-hydroxyphenyl)acetyl]azepane-2-carboxylic acid (CID 64558978) is 1-[2-(4-hydroxyphenyl)acetyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-hydroxyphenyl)acetyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-hydroxyphenyl)acetyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)Cc1ccc(O)cc1.
What is the InChIKey of 1-[2-(4-hydroxyphenyl)acetyl]azepane-2-carboxylic acid?
The InChIKey is FWKHFVIHCJJZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c17-12-7-5-11(6-8-12)10-14(18)16-9-3-1-2-4-13(16)15(19)20/h5-8,13,17H,1-4,9-10H2,(H,19,20).
What are the key properties of 1-[2-(4-hydroxyphenyl)acetyl]azepane-2-carboxylic acid?
1-[2-(4-hydroxyphenyl)acetyl]azepane-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxyphenyl)acetyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64558978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).