3-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid

C12H19F3N2O4 — CID 66248989

IUPAC3-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)NC1COCC1(C)C(=O)O
InChIInChI=1S/C12H19F3N2O4/c1-7(2)17(5-12(13,14)15)10(20)16-8-4-21-6-11(8,3)9(18)19/h7-8H,4-6H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyXZRLUHOMMLWOTB-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.46
Rot. Bonds4

About 3-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid

3-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid (PubChem CID 66248989) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid
PubChem CID66248989
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name3-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)NC1COCC1(C)C(=O)O
InChIInChI=1S/C12H19F3N2O4/c1-7(2)17(5-12(13,14)15)10(20)16-8-4-21-6-11(8,3)9(18)19/h7-8H,4-6H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyXZRLUHOMMLWOTB-UHFFFAOYSA-N
XLogP1.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid (CID 66248989) is 3-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid is CC(C)N(CC(F)(F)F)C(=O)NC1COCC1(C)C(=O)O.
What is the InChIKey of 3-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid?
The InChIKey is XZRLUHOMMLWOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-7(2)17(5-12(13,14)15)10(20)16-8-4-21-6-11(8,3)9(18)19/h7-8H,4-6H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid?
3-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid has a molecular weight of 312.29 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66248989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).