4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid

C12H19F3N2O4 — CID 115293060

IUPAC4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H19F3N2O4/c1-8(2)17(7-12(13,14)15)10(20)16-11(9(18)19)3-5-21-6-4-11/h8H,3-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyOKMDMNJFKGDCMI-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.60
Rot. Bonds4

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

4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid (PubChem CID 115293060) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
PubChem CID115293060
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H19F3N2O4/c1-8(2)17(7-12(13,14)15)10(20)16-11(9(18)19)3-5-21-6-4-11/h8H,3-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyOKMDMNJFKGDCMI-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]oxane-4-carboxylic acid
CID 115293279
4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid
CID 71222479
4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid
CID 115291564
4-(2,2,2-trifluoroethoxycarbonylamino)oxane-4-carboxylic acid
CID 115291874
4-(4-aminopentanoylamino)oxane-4-carboxylic acid
CID 115292369
4-[[cyclopropyl(methyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115292842
3-ethyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)urea
CID 115585947
4-[2-(dimethylamino)propylcarbamoylamino]oxane-4-carboxylic acid
CID 115293093
4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid
CID 115521401
4-[[butyl(cyclopropyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115292961
4-[[cyclohexyl(methyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115292782
3-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 79864967

Frequently Asked Questions

What is the IUPAC name of 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid (CID 115293060) is 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid is CC(C)N(CC(F)(F)F)C(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid?
The InChIKey is OKMDMNJFKGDCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-8(2)17(7-12(13,14)15)10(20)16-11(9(18)19)3-5-21-6-4-11/h8H,3-7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid?
4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid has a molecular weight of 312.29 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115293060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).