1-(diethylcarbamoyl)cyclopropane-1-carboxylic acid

C9H15NO3 — CID 12033422

IUPAC1-(diethylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCCN(CC)C(=O)C1(C(=O)O)CC1
InChIInChI=1S/C9H15NO3/c1-3-10(4-2)7(11)9(5-6-9)8(12)13/h3-6H2,1-2H3,(H,12,13)
InChIKeyMZTGBMXBJPQSIC-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.72
Rot. Bonds4

About 1-(diethylcarbamoyl)cyclopropane-1-carboxylic acid

1-(diethylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 12033422) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 1-(diethylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(diethylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID12033422
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name1-(diethylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCCN(CC)C(=O)C1(C(=O)O)CC1
InChIInChI=1S/C9H15NO3/c1-3-10(4-2)7(11)9(5-6-9)8(12)13/h3-6H2,1-2H3,(H,12,13)
InChIKeyMZTGBMXBJPQSIC-UHFFFAOYSA-N
XLogP0.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diethylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(diethylcarbamoyl)cyclopropane-1-carboxylic acid (CID 12033422) is 1-(diethylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(diethylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(diethylcarbamoyl)cyclopropane-1-carboxylic acid is CCN(CC)C(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-(diethylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is MZTGBMXBJPQSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-10(4-2)7(11)9(5-6-9)8(12)13/h3-6H2,1-2H3,(H,12,13).
What are the key properties of 1-(diethylcarbamoyl)cyclopropane-1-carboxylic acid?
1-(diethylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 185.22 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 12033422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).