5-[2-cyanoethyl(ethyl)carbamoyl]oxolane-2-carboxylic acid

C11H16N2O4 — CID 102688228

IUPAC5-[2-cyanoethyl(ethyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCCN(CCC#N)C(=O)C1CCC(C(=O)O)O1
InChIInChI=1S/C11H16N2O4/c1-2-13(7-3-6-12)10(14)8-4-5-9(17-8)11(15)16/h8-9H,2-5,7H2,1H3,(H,15,16)
InChIKeyWVMFDSSTWNUXHH-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.38
Rot. Bonds5

About 5-[2-cyanoethyl(ethyl)carbamoyl]oxolane-2-carboxylic acid

5-[2-cyanoethyl(ethyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102688228) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-[2-cyanoethyl(ethyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-cyanoethyl(ethyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102688228
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name5-[2-cyanoethyl(ethyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCCN(CCC#N)C(=O)C1CCC(C(=O)O)O1
InChIInChI=1S/C11H16N2O4/c1-2-13(7-3-6-12)10(14)8-4-5-9(17-8)11(15)16/h8-9H,2-5,7H2,1H3,(H,15,16)
InChIKeyWVMFDSSTWNUXHH-UHFFFAOYSA-N
XLogP0.38
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5S)-5-[3-(diethylamino)propyl-ethylcarbamoyl]oxolane-2-carboxylic acid
CID 102991739
(2R,5S)-5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945104
5-[ethyl(2-ethylbutyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687792
2-cyanoethyl(ethyl)carbamic acid
CID 18786016
3-[2-cyanoethyl(ethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 54876354
N-(2-cyanoethyl)-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 54992715
5-[2-(dimethylamino)ethyl-(2-methylpropyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688222
(2R,5S)-5-[hexyl(2-hydroxyethyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944931
5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid
CID 102688288
5-[2-hydroxyethyl(2-methoxyethyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688956
(2R,5S)-oxolane-2,5-dicarboxylic acid
CID 12667635
(2R,5S)-5-[cyclopropylmethyl(prop-2-ynyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945558

Frequently Asked Questions

What is the IUPAC name of 5-[2-cyanoethyl(ethyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[2-cyanoethyl(ethyl)carbamoyl]oxolane-2-carboxylic acid (CID 102688228) is 5-[2-cyanoethyl(ethyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[2-cyanoethyl(ethyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[2-cyanoethyl(ethyl)carbamoyl]oxolane-2-carboxylic acid is CCN(CCC#N)C(=O)C1CCC(C(=O)O)O1.
What is the InChIKey of 5-[2-cyanoethyl(ethyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is WVMFDSSTWNUXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-2-13(7-3-6-12)10(14)8-4-5-9(17-8)11(15)16/h8-9H,2-5,7H2,1H3,(H,15,16).
What are the key properties of 5-[2-cyanoethyl(ethyl)carbamoyl]oxolane-2-carboxylic acid?
5-[2-cyanoethyl(ethyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyanoethyl(ethyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102688228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).