1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid

C12H19NO3 — CID 64560111

IUPAC1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid
SMILESCC1CC1C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C12H19NO3/c1-8-7-9(8)11(14)13-6-4-2-3-5-10(13)12(15)16/h8-10H,2-7H2,1H3,(H,15,16)
InChIKeyWPTXQOXMCFWHON-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.50
Rot. Bonds2

About 1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid

1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid (PubChem CID 64560111) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid
PubChem CID64560111
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid
SMILESCC1CC1C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C12H19NO3/c1-8-7-9(8)11(14)13-6-4-2-3-5-10(13)12(15)16/h8-10H,2-7H2,1H3,(H,15,16)
InChIKeyWPTXQOXMCFWHON-UHFFFAOYSA-N
XLogP1.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(2-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 122126119
1-(cyclohexanecarbonyl)azepane-2-carboxylic acid
CID 64559163
1-(cyclohexanecarbonyl)azocane-2-carboxylic acid
CID 114239738
(2S)-1-(cyclohexanecarbonyl)piperidine-2-carboxylic acid
CID 42083438
1-(cycloheptanecarbonyl)azepane-2-carboxylic acid
CID 64560695
1-(2-methylpyrrolidine-3-carbonyl)azepane-2-carboxylic acid
CID 79385119
(2R)-1-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 124702341
(2R)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 28820041
1-(1-acetylpiperidine-4-carbonyl)azepane-2-carboxylic acid
CID 64560305
(2S)-1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidine-2-carboxylic acid
CID 100640350
(2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 110835674
2-(2-methylpiperidine-1-carbonyl)cyclobutane-1-carboxylic acid
CID 120974339

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid (CID 64560111) is 1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid is CC1CC1C(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid?
The InChIKey is WPTXQOXMCFWHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8-7-9(8)11(14)13-6-4-2-3-5-10(13)12(15)16/h8-10H,2-7H2,1H3,(H,15,16).
What are the key properties of 1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid?
1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64560111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).