2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C10H14F3N3O4 — CID 79257874

IUPAC2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESC=CCNC(=O)NC(=O)CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H14F3N3O4/c1-2-3-14-9(20)15-7(17)4-16(5-8(18)19)6-10(11,12)13/h2H,1,3-6H2,(H,18,19)(H2,14,15,17,20)
InChIKeyBJJNAWHHMDCWMF-UHFFFAOYSA-N
MW297.23 g/mol
LogP-0.05
Rot. Bonds7

About 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79257874) has the molecular formula C10H14F3N3O4 and a molecular weight of 297.23 g/mol. Its IUPAC name is 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79257874
Molecular FormulaC10H14F3N3O4
Molecular Weight297.23 g/mol
Exact Mass297.09
IUPAC Name2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESC=CCNC(=O)NC(=O)CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H14F3N3O4/c1-2-3-14-9(20)15-7(17)4-16(5-8(18)19)6-10(11,12)13/h2H,1,3-6H2,(H,18,19)(H2,14,15,17,20)
InChIKeyBJJNAWHHMDCWMF-UHFFFAOYSA-N
XLogP-0.05
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[Carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(prop-2-enylamino)methyl]-sulfanylidenephosphanium
CID 173428596
2-[[Bis(prop-2-enylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 53724562
2-[[2-(Methylcarbamoylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258092
2-[Prop-2-enylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258448
2-[[2-(Ethylcarbamoylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258617
2-[[2-Oxo-2-(prop-2-enylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258860
2-[Prop-2-enyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]acetic acid
CID 79264796
2-[[2-(2,4-Dioxopyrimidin-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264831
2-[[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]-prop-2-enylamino]acetic acid
CID 79275747
2-[Prop-2-enyl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
CID 79277444
2-[[2-(Prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79279725
2-[Prop-2-enyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid
CID 79286083

Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79257874) is 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid is C=CCNC(=O)NC(=O)CN(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is BJJNAWHHMDCWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O4/c1-2-3-14-9(20)15-7(17)4-16(5-8(18)19)6-10(11,12)13/h2H,1,3-6H2,(H,18,19)(H2,14,15,17,20).
What are the key properties of 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 297.23 g/mol, XLogP of -0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79257874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).