2,5-dimethyl-4-(methylcarbamoyl)oxolane-3-carboxylic acid;ethane

C11H21NO4 — CID 145278702

IUPAC2,5-dimethyl-4-(methylcarbamoyl)oxolane-3-carboxylic acid;ethane
SMILESCC.CNC(=O)C1C(C)OC(C)C1C(=O)O
InChIInChI=1S/C9H15NO4.C2H6/c1-4-6(8(11)10-3)7(9(12)13)5(2)14-4;1-2/h4-7H,1-3H3,(H,10,11)(H,12,13);1-2H3
InChIKeyCDFWQTPDDUHLEE-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.88
Rot. Bonds2

About 2,5-dimethyl-4-(methylcarbamoyl)oxolane-3-carboxylic acid;ethane

2,5-dimethyl-4-(methylcarbamoyl)oxolane-3-carboxylic acid;ethane (PubChem CID 145278702) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2,5-dimethyl-4-(methylcarbamoyl)oxolane-3-carboxylic acid;ethane.

Molecular Properties

Compound Name2,5-dimethyl-4-(methylcarbamoyl)oxolane-3-carboxylic acid;ethane
PubChem CID145278702
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name2,5-dimethyl-4-(methylcarbamoyl)oxolane-3-carboxylic acid;ethane
SMILESCC.CNC(=O)C1C(C)OC(C)C1C(=O)O
InChIInChI=1S/C9H15NO4.C2H6/c1-4-6(8(11)10-3)7(9(12)13)5(2)14-4;1-2/h4-7H,1-3H3,(H,10,11)(H,12,13);1-2H3
InChIKeyCDFWQTPDDUHLEE-UHFFFAOYSA-N
XLogP0.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(methylcarbamoyl)oxolane-3-carboxylic acid;ethane?
The IUPAC name of 2,5-dimethyl-4-(methylcarbamoyl)oxolane-3-carboxylic acid;ethane (CID 145278702) is 2,5-dimethyl-4-(methylcarbamoyl)oxolane-3-carboxylic acid;ethane.
What is the SMILES notation for 2,5-dimethyl-4-(methylcarbamoyl)oxolane-3-carboxylic acid;ethane?
The canonical SMILES for 2,5-dimethyl-4-(methylcarbamoyl)oxolane-3-carboxylic acid;ethane is CC.CNC(=O)C1C(C)OC(C)C1C(=O)O.
What is the InChIKey of 2,5-dimethyl-4-(methylcarbamoyl)oxolane-3-carboxylic acid;ethane?
The InChIKey is CDFWQTPDDUHLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4.C2H6/c1-4-6(8(11)10-3)7(9(12)13)5(2)14-4;1-2/h4-7H,1-3H3,(H,10,11)(H,12,13);1-2H3.
What are the key properties of 2,5-dimethyl-4-(methylcarbamoyl)oxolane-3-carboxylic acid;ethane?
2,5-dimethyl-4-(methylcarbamoyl)oxolane-3-carboxylic acid;ethane has a molecular weight of 231.29 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(methylcarbamoyl)oxolane-3-carboxylic acid;ethane is sourced from PubChem (CID 145278702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).