4-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid

C12H19F3N2O4 — CID 115440463

IUPAC4-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
SMILESCCN(CC(F)(F)F)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H19F3N2O4/c1-2-17(8-12(13,14)15)10(20)16-7-11(9(18)19)3-5-21-6-4-11/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyBJJOLKSAQQWASW-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.46
Rot. Bonds5

About 4-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid

4-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 115440463) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 4-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID115440463
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name4-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
SMILESCCN(CC(F)(F)F)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H19F3N2O4/c1-2-17(8-12(13,14)15)10(20)16-7-11(9(18)19)3-5-21-6-4-11/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyBJJOLKSAQQWASW-UHFFFAOYSA-N
XLogP1.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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 4-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid (CID 115440463) is 4-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid is CCN(CC(F)(F)F)C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is BJJOLKSAQQWASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-2-17(8-12(13,14)15)10(20)16-7-11(9(18)19)3-5-21-6-4-11/h2-8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 312.29 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).