2-[[4-(propylamino)oxolane-3-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C12H19F3N2O4 — CID 79262222

IUPAC2-[[4-(propylamino)oxolane-3-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCNC1COCC1C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-2-3-16-9-6-21-5-8(9)11(20)17(4-10(18)19)7-12(13,14)15/h8-9,16H,2-7H2,1H3,(H,18,19)
InChIKeyLEZLIFLIVSPATL-UHFFFAOYSA-N
MW312.29 g/mol
LogP0.48
Rot. Bonds7

About 2-[[4-(propylamino)oxolane-3-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[4-(propylamino)oxolane-3-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79262222) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-[[4-(propylamino)oxolane-3-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(propylamino)oxolane-3-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79262222
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name2-[[4-(propylamino)oxolane-3-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCNC1COCC1C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-2-3-16-9-6-21-5-8(9)11(20)17(4-10(18)19)7-12(13,14)15/h8-9,16H,2-7H2,1H3,(H,18,19)
InChIKeyLEZLIFLIVSPATL-UHFFFAOYSA-N
XLogP0.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(propylamino)oxolane-3-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[4-(propylamino)oxolane-3-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79262222) is 2-[[4-(propylamino)oxolane-3-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-(propylamino)oxolane-3-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[4-(propylamino)oxolane-3-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CCCNC1COCC1C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[4-(propylamino)oxolane-3-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is LEZLIFLIVSPATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-2-3-16-9-6-21-5-8(9)11(20)17(4-10(18)19)7-12(13,14)15/h8-9,16H,2-7H2,1H3,(H,18,19).
What are the key properties of 2-[[4-(propylamino)oxolane-3-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[4-(propylamino)oxolane-3-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 312.29 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(propylamino)oxolane-3-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79262222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).