1-(2-methylpyrrolidine-3-carbonyl)azepane-2-carboxylic acid

C13H22N2O3 — CID 79385119

IUPAC1-(2-methylpyrrolidine-3-carbonyl)azepane-2-carboxylic acid
SMILESCC1NCCC1C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C13H22N2O3/c1-9-10(6-7-14-9)12(16)15-8-4-2-3-5-11(15)13(17)18/h9-11,14H,2-8H2,1H3,(H,17,18)
InChIKeyGNZVHBAGCOZVAL-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.84
Rot. Bonds2

About 1-(2-methylpyrrolidine-3-carbonyl)azepane-2-carboxylic acid

1-(2-methylpyrrolidine-3-carbonyl)azepane-2-carboxylic acid (PubChem CID 79385119) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(2-methylpyrrolidine-3-carbonyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpyrrolidine-3-carbonyl)azepane-2-carboxylic acid
PubChem CID79385119
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-(2-methylpyrrolidine-3-carbonyl)azepane-2-carboxylic acid
SMILESCC1NCCC1C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C13H22N2O3/c1-9-10(6-7-14-9)12(16)15-8-4-2-3-5-11(15)13(17)18/h9-11,14H,2-8H2,1H3,(H,17,18)
InChIKeyGNZVHBAGCOZVAL-UHFFFAOYSA-N
XLogP0.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid
CID 64560111
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-(cyclohexanecarbonyl)azepane-2-carboxylic acid
CID 64559163
(2S)-1-(2-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 122126119
1-(pyrrolidine-2-carbonyl)piperidine-2-carboxylic acid
CID 61157904
1-[(2S)-pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid
CID 61158281
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-methylpyrrolidin-3-yl)methanone
CID 82746210
(2R)-1-(4-methylpiperidine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 103869598
(2R,3R)-2-methylpyrrolidine-3-carboxylic acid
CID 10887930
(2,4-dimethyl-1,4-diazepan-1-yl)-(2-methylpyrrolidin-3-yl)methanone
CID 114085728

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrrolidine-3-carbonyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(2-methylpyrrolidine-3-carbonyl)azepane-2-carboxylic acid (CID 79385119) is 1-(2-methylpyrrolidine-3-carbonyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(2-methylpyrrolidine-3-carbonyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(2-methylpyrrolidine-3-carbonyl)azepane-2-carboxylic acid is CC1NCCC1C(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-(2-methylpyrrolidine-3-carbonyl)azepane-2-carboxylic acid?
The InChIKey is GNZVHBAGCOZVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9-10(6-7-14-9)12(16)15-8-4-2-3-5-11(15)13(17)18/h9-11,14H,2-8H2,1H3,(H,17,18).
What are the key properties of 1-(2-methylpyrrolidine-3-carbonyl)azepane-2-carboxylic acid?
1-(2-methylpyrrolidine-3-carbonyl)azepane-2-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrrolidine-3-carbonyl)azepane-2-carboxylic acid is sourced from PubChem (CID 79385119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).