3,3,3-trifluoro-2-methyl-2-(prop-2-enoxycarbonylamino)propanoic acid

C8H10F3NO4 — CID 79795491

IUPAC3,3,3-trifluoro-2-methyl-2-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H10F3NO4/c1-3-4-16-6(15)12-7(2,5(13)14)8(9,10)11/h3H,1,4H2,2H3,(H,12,15)(H,13,14)
InChIKeyOIYDGPSHNURVRV-UHFFFAOYSA-N
MW241.16 g/mol
LogP1.30
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-(prop-2-enoxycarbonylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(prop-2-enoxycarbonylamino)propanoic acid (PubChem CID 79795491) has the molecular formula C8H10F3NO4 and a molecular weight of 241.16 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(prop-2-enoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(prop-2-enoxycarbonylamino)propanoic acid
PubChem CID79795491
Molecular FormulaC8H10F3NO4
Molecular Weight241.16 g/mol
Exact Mass241.06
IUPAC Name3,3,3-trifluoro-2-methyl-2-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H10F3NO4/c1-3-4-16-6(15)12-7(2,5(13)14)8(9,10)11/h3H,1,4H2,2H3,(H,12,15)(H,13,14)
InChIKeyOIYDGPSHNURVRV-UHFFFAOYSA-N
XLogP1.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(prop-2-enoxycarbonylamino)propanoic acid
CID 88657328
2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 106405118
2-methyl-3-methylsulfonyl-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 167725948
3,3,3-trifluoro-2-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoic acid
CID 114037966
prop-2-enyl 2-chloro-3,3,3-trifluoro-2-methylpropanoate
CID 87523010
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798231
2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 11078068
3,3,3-trifluoro-2-methyl-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid
CID 103206127
3,3,3-trifluoro-2-[(2-methoxy-2-methylpropyl)carbamoylamino]-2-methylpropanoic acid
CID 113450651
2-[(4-amino-2-methylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 80544124
3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid
CID 79793400
3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid
CID 79788617

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(prop-2-enoxycarbonylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(prop-2-enoxycarbonylamino)propanoic acid (CID 79795491) is 3,3,3-trifluoro-2-methyl-2-(prop-2-enoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(prop-2-enoxycarbonylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(prop-2-enoxycarbonylamino)propanoic acid is C=CCOC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(prop-2-enoxycarbonylamino)propanoic acid?
The InChIKey is OIYDGPSHNURVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO4/c1-3-4-16-6(15)12-7(2,5(13)14)8(9,10)11/h3H,1,4H2,2H3,(H,12,15)(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(prop-2-enoxycarbonylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(prop-2-enoxycarbonylamino)propanoic acid has a molecular weight of 241.16 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(prop-2-enoxycarbonylamino)propanoic acid is sourced from PubChem (CID 79795491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).