2-(diethylcarbamoyl)-1-propan-2-ylcyclopropane-1-carboxylic acid

C12H21NO3 — CID 165465530

IUPAC2-(diethylcarbamoyl)-1-propan-2-ylcyclopropane-1-carboxylic acid
SMILESCCN(CC)C(=O)C1CC1(C(=O)O)C(C)C
InChIInChI=1S/C12H21NO3/c1-5-13(6-2)10(14)9-7-12(9,8(3)4)11(15)16/h8-9H,5-7H2,1-4H3,(H,15,16)
InChIKeyVOFNMLKPLWMANF-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.60
Rot. Bonds5

About 2-(diethylcarbamoyl)-1-propan-2-ylcyclopropane-1-carboxylic acid

2-(diethylcarbamoyl)-1-propan-2-ylcyclopropane-1-carboxylic acid (PubChem CID 165465530) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-(diethylcarbamoyl)-1-propan-2-ylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(diethylcarbamoyl)-1-propan-2-ylcyclopropane-1-carboxylic acid
PubChem CID165465530
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-(diethylcarbamoyl)-1-propan-2-ylcyclopropane-1-carboxylic acid
SMILESCCN(CC)C(=O)C1CC1(C(=O)O)C(C)C
InChIInChI=1S/C12H21NO3/c1-5-13(6-2)10(14)9-7-12(9,8(3)4)11(15)16/h8-9H,5-7H2,1-4H3,(H,15,16)
InChIKeyVOFNMLKPLWMANF-UHFFFAOYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamoyl)-1-propan-2-ylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-(diethylcarbamoyl)-1-propan-2-ylcyclopropane-1-carboxylic acid (CID 165465530) is 2-(diethylcarbamoyl)-1-propan-2-ylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(diethylcarbamoyl)-1-propan-2-ylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(diethylcarbamoyl)-1-propan-2-ylcyclopropane-1-carboxylic acid is CCN(CC)C(=O)C1CC1(C(=O)O)C(C)C.
What is the InChIKey of 2-(diethylcarbamoyl)-1-propan-2-ylcyclopropane-1-carboxylic acid?
The InChIKey is VOFNMLKPLWMANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-13(6-2)10(14)9-7-12(9,8(3)4)11(15)16/h8-9H,5-7H2,1-4H3,(H,15,16).
What are the key properties of 2-(diethylcarbamoyl)-1-propan-2-ylcyclopropane-1-carboxylic acid?
2-(diethylcarbamoyl)-1-propan-2-ylcyclopropane-1-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamoyl)-1-propan-2-ylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 165465530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).