1-(2,2-dimethylbutanoyl)azepane-2-carboxylic acid

C13H23NO3 — CID 64559553

IUPAC1-(2,2-dimethylbutanoyl)azepane-2-carboxylic acid
SMILESCCC(C)(C)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C13H23NO3/c1-4-13(2,3)12(17)14-9-7-5-6-8-10(14)11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyOOYUOCUWBKBBIM-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.28
Rot. Bonds3

About 1-(2,2-dimethylbutanoyl)azepane-2-carboxylic acid

1-(2,2-dimethylbutanoyl)azepane-2-carboxylic acid (PubChem CID 64559553) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-(2,2-dimethylbutanoyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethylbutanoyl)azepane-2-carboxylic acid
PubChem CID64559553
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name1-(2,2-dimethylbutanoyl)azepane-2-carboxylic acid
SMILESCCC(C)(C)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C13H23NO3/c1-4-13(2,3)12(17)14-9-7-5-6-8-10(14)11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyOOYUOCUWBKBBIM-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(3-amino-2,2-dimethylpropanoyl)pyrrolidine-2-carboxylic acid
CID 115426587
1-(2,2-dimethylbutanoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421662
(2S)-1-(3-amino-2,2,3-trimethylbutanoyl)piperidine-2-carboxylic acid
CID 66263390
1-(2-methyl-2-pyrrolidin-1-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 82042127
1-(2,2-dimethylbutanoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069694
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
1-[2-(2-aminoethyl)piperidin-1-yl]-2,2-dimethylbutan-1-one
CID 63755560
1-(2,2-dimethylbutanoyl)pyrrolidine-2-carbaldehyde
CID 88907637
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
(2S)-1-(ethylcarbamoyl)piperidine-2-carboxylic acid
CID 66264798
1-acetylpiperidine-2-carboxylic acid;ethane
CID 144674830

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylbutanoyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(2,2-dimethylbutanoyl)azepane-2-carboxylic acid (CID 64559553) is 1-(2,2-dimethylbutanoyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethylbutanoyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethylbutanoyl)azepane-2-carboxylic acid is CCC(C)(C)C(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-(2,2-dimethylbutanoyl)azepane-2-carboxylic acid?
The InChIKey is OOYUOCUWBKBBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-13(2,3)12(17)14-9-7-5-6-8-10(14)11(15)16/h10H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 1-(2,2-dimethylbutanoyl)azepane-2-carboxylic acid?
1-(2,2-dimethylbutanoyl)azepane-2-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylbutanoyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64559553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).