1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid

C16H21NO4 — CID 64559530

IUPAC1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid
SMILESCOc1cccc(CC(=O)N2CCCCCC2C(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-21-13-7-5-6-12(10-13)11-15(18)17-9-4-2-3-8-14(17)16(19)20/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,19,20)
InChIKeyRTQCLOUKUZNDEM-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.09
Rot. Bonds4

About 1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid

1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid (PubChem CID 64559530) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid
PubChem CID64559530
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid
SMILESCOc1cccc(CC(=O)N2CCCCCC2C(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-21-13-7-5-6-12(10-13)11-15(18)17-9-4-2-3-8-14(17)16(19)20/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,19,20)
InChIKeyRTQCLOUKUZNDEM-UHFFFAOYSA-N
XLogP2.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-1-[2-(3-methoxyphenyl)acetyl]piperidine-2-carboxylate
CID 79835955
2-[1-[2-(3-methoxyphenyl)acetyl]piperidin-2-yl]acetic acid
CID 61009136
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 43421553
1-[2-(3-methoxyphenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069662
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61208442
N-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
CID 55965959
2-(3-methoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95314657
(2R)-1-[2-(3-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 39165023
(2R)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79035338
1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 119357019
1-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61208248
methyl (2R)-1-[2-(3-hydroxyphenyl)acetyl]piperidine-2-carboxylate
CID 115535987

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid (CID 64559530) is 1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid is COc1cccc(CC(=O)N2CCCCCC2C(=O)O)c1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid?
The InChIKey is RTQCLOUKUZNDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-21-13-7-5-6-12(10-13)11-15(18)17-9-4-2-3-8-14(17)16(19)20/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,19,20).
What are the key properties of 1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid?
1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64559530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).