1-(dimethylaminocarbamoyl)cyclopropane-1-carboxylic acid

C7H12N2O3 — CID 83023718

IUPAC1-(dimethylaminocarbamoyl)cyclopropane-1-carboxylic acid
SMILESCN(C)NC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C7H12N2O3/c1-9(2)8-5(10)7(3-4-7)6(11)12/h3-4H2,1-2H3,(H,8,10)(H,11,12)
InChIKeyLHWOHGDAFVONJF-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.56
Rot. Bonds3

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

1-(dimethylaminocarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 83023718) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1-(dimethylaminocarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(dimethylaminocarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID83023718
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name1-(dimethylaminocarbamoyl)cyclopropane-1-carboxylic acid
SMILESCN(C)NC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C7H12N2O3/c1-9(2)8-5(10)7(3-4-7)6(11)12/h3-4H2,1-2H3,(H,8,10)(H,11,12)
InChIKeyLHWOHGDAFVONJF-UHFFFAOYSA-N
XLogP-0.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylaminocarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(dimethylaminocarbamoyl)cyclopropane-1-carboxylic acid (CID 83023718) is 1-(dimethylaminocarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(dimethylaminocarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(dimethylaminocarbamoyl)cyclopropane-1-carboxylic acid is CN(C)NC(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-(dimethylaminocarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is LHWOHGDAFVONJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-9(2)8-5(10)7(3-4-7)6(11)12/h3-4H2,1-2H3,(H,8,10)(H,11,12).
What are the key properties of 1-(dimethylaminocarbamoyl)cyclopropane-1-carboxylic acid?
1-(dimethylaminocarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of -0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylaminocarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 83023718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).