2-(diethylcarbamoyl)cyclohexane-1-carboxylic acid

C12H21NO3 — CID 3554537

IUPAC2-(diethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCCN(CC)C(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C12H21NO3/c1-3-13(4-2)11(14)9-7-5-6-8-10(9)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyYMYPITBYGUSCCW-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.75
Rot. Bonds4

About 2-(diethylcarbamoyl)cyclohexane-1-carboxylic acid

2-(diethylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 3554537) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-(diethylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(diethylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID3554537
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-(diethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCCN(CC)C(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C12H21NO3/c1-3-13(4-2)11(14)9-7-5-6-8-10(9)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyYMYPITBYGUSCCW-UHFFFAOYSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(diethylcarbamoyl)cyclohexane-1-carboxylic acid (CID 3554537) is 2-(diethylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(diethylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(diethylcarbamoyl)cyclohexane-1-carboxylic acid is CCN(CC)C(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-(diethylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is YMYPITBYGUSCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-13(4-2)11(14)9-7-5-6-8-10(9)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-(diethylcarbamoyl)cyclohexane-1-carboxylic acid?
2-(diethylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3554537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).