[3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid

C7H11F3N2O4 — CID 90237904

IUPAC[3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
SMILESCOCC(NC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C7H11F3N2O4/c1-16-2-4(12-6(14)15)5(13)11-3-7(8,9)10/h4,12H,2-3H2,1H3,(H,11,13)(H,14,15)
InChIKeyNOTAKNXKQZKCNR-UHFFFAOYSA-N
MW244.17 g/mol
LogP-0.05
Rot. Bonds5

About [3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid

[3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid (PubChem CID 90237904) has the molecular formula C7H11F3N2O4 and a molecular weight of 244.17 g/mol. Its IUPAC name is [3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
PubChem CID90237904
Molecular FormulaC7H11F3N2O4
Molecular Weight244.17 g/mol
Exact Mass244.07
IUPAC Name[3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
SMILESCOCC(NC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C7H11F3N2O4/c1-16-2-4(12-6(14)15)5(13)11-3-7(8,9)10/h4,12H,2-3H2,1H3,(H,11,13)(H,14,15)
InChIKeyNOTAKNXKQZKCNR-UHFFFAOYSA-N
XLogP-0.05
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The IUPAC name of [3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid (CID 90237904) is [3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid.
What is the SMILES notation for [3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The canonical SMILES for [3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid is COCC(NC(=O)O)C(=O)NCC(F)(F)F.
What is the InChIKey of [3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The InChIKey is NOTAKNXKQZKCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O4/c1-16-2-4(12-6(14)15)5(13)11-3-7(8,9)10/h4,12H,2-3H2,1H3,(H,11,13)(H,14,15).
What are the key properties of [3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
[3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid has a molecular weight of 244.17 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid is sourced from PubChem (CID 90237904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).