1-[(2,2-dimethylcyclopropyl)carbamoyl]azepane-2-carboxylic acid

C13H22N2O3 — CID 64564491

IUPAC1-[(2,2-dimethylcyclopropyl)carbamoyl]azepane-2-carboxylic acid
SMILESCC1(C)CC1NC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C13H22N2O3/c1-13(2)8-10(13)14-12(18)15-7-5-3-4-6-9(15)11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyWQOSXRUMZUWAKO-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.82
Rot. Bonds2

About 1-[(2,2-dimethylcyclopropyl)carbamoyl]azepane-2-carboxylic acid

1-[(2,2-dimethylcyclopropyl)carbamoyl]azepane-2-carboxylic acid (PubChem CID 64564491) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-[(2,2-dimethylcyclopropyl)carbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,2-dimethylcyclopropyl)carbamoyl]azepane-2-carboxylic acid
PubChem CID64564491
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-[(2,2-dimethylcyclopropyl)carbamoyl]azepane-2-carboxylic acid
SMILESCC1(C)CC1NC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C13H22N2O3/c1-13(2)8-10(13)14-12(18)15-7-5-3-4-6-9(15)11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyWQOSXRUMZUWAKO-UHFFFAOYSA-N
XLogP1.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(cyclopropylcarbamoyl)piperidine-2-carboxylic acid
CID 61187930
(2R)-1-(cyclobutylcarbamoyl)piperidine-2-carboxylic acid
CID 94424057
1-[(2-ethylcyclohexyl)carbamoyl]azepane-2-carboxylic acid
CID 64562536
4-[(2,2-dimethylcyclopropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82905297
(2R)-1-(cyclopentylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 78922982
N-(2,2-dimethylcyclopropyl)piperidine-1-carboxamide
CID 115590465
1-[(1-methylpyrrolidin-3-yl)carbamoyl]piperidine-2-carboxylic acid
CID 54950139
(2S)-1-(ethylcarbamoyl)piperidine-2-carboxylic acid
CID 66264798
1-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782384
1-(prop-2-ynylcarbamoyl)azepane-2-carboxylic acid
CID 64563682
1-(piperidin-4-ylcarbamoyl)piperidine-2-carboxylic acid
CID 61402855
(2R)-1-[(1-methylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922600

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethylcyclopropyl)carbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(2,2-dimethylcyclopropyl)carbamoyl]azepane-2-carboxylic acid (CID 64564491) is 1-[(2,2-dimethylcyclopropyl)carbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(2,2-dimethylcyclopropyl)carbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(2,2-dimethylcyclopropyl)carbamoyl]azepane-2-carboxylic acid is CC1(C)CC1NC(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[(2,2-dimethylcyclopropyl)carbamoyl]azepane-2-carboxylic acid?
The InChIKey is WQOSXRUMZUWAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2)8-10(13)14-12(18)15-7-5-3-4-6-9(15)11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 1-[(2,2-dimethylcyclopropyl)carbamoyl]azepane-2-carboxylic acid?
1-[(2,2-dimethylcyclopropyl)carbamoyl]azepane-2-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethylcyclopropyl)carbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64564491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).