1-methyl-4-(2-oxopropyl)azepane-4-carboxylic acid

C11H19NO3 — CID 115028358

IUPAC1-methyl-4-(2-oxopropyl)azepane-4-carboxylic acid
SMILESCC(=O)CC1(C(=O)O)CCCN(C)CC1
InChIInChI=1S/C11H19NO3/c1-9(13)8-11(10(14)15)4-3-6-12(2)7-5-11/h3-8H2,1-2H3,(H,14,15)
InChIKeyZUIBZHAYIVMRKA-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.15
Rot. Bonds3

About 1-methyl-4-(2-oxopropyl)azepane-4-carboxylic acid

1-methyl-4-(2-oxopropyl)azepane-4-carboxylic acid (PubChem CID 115028358) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-methyl-4-(2-oxopropyl)azepane-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(2-oxopropyl)azepane-4-carboxylic acid
PubChem CID115028358
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name1-methyl-4-(2-oxopropyl)azepane-4-carboxylic acid
SMILESCC(=O)CC1(C(=O)O)CCCN(C)CC1
InChIInChI=1S/C11H19NO3/c1-9(13)8-11(10(14)15)4-3-6-12(2)7-5-11/h3-8H2,1-2H3,(H,14,15)
InChIKeyZUIBZHAYIVMRKA-UHFFFAOYSA-N
XLogP1.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 115016769
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2-(4-amino-1-methylazepan-4-yl)acetamide
CID 83846985
1-methyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylic acid
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1-methyl-4-(2-phenylethyl)piperidine-4-carboxylic acid
CID 10037618
1-[4-(aminomethyl)-1-methylpiperidin-4-yl]ethanone
CID 178047336
1-methyl-4-(4-methylpiperazin-1-yl)azepane-4-carboxylic acid
CID 65420767
1-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115446252
3-ethyl-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
CID 63138089
1-[2-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
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4-ethylazepane-1,4-dicarboxylic acid
CID 123426716

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-oxopropyl)azepane-4-carboxylic acid?
The IUPAC name of 1-methyl-4-(2-oxopropyl)azepane-4-carboxylic acid (CID 115028358) is 1-methyl-4-(2-oxopropyl)azepane-4-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(2-oxopropyl)azepane-4-carboxylic acid?
The canonical SMILES for 1-methyl-4-(2-oxopropyl)azepane-4-carboxylic acid is CC(=O)CC1(C(=O)O)CCCN(C)CC1.
What is the InChIKey of 1-methyl-4-(2-oxopropyl)azepane-4-carboxylic acid?
The InChIKey is ZUIBZHAYIVMRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-9(13)8-11(10(14)15)4-3-6-12(2)7-5-11/h3-8H2,1-2H3,(H,14,15).
What are the key properties of 1-methyl-4-(2-oxopropyl)azepane-4-carboxylic acid?
1-methyl-4-(2-oxopropyl)azepane-4-carboxylic acid has a molecular weight of 213.28 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-oxopropyl)azepane-4-carboxylic acid is sourced from PubChem (CID 115028358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).