(E)-4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]but-2-enoic acid

C10H13F3N2O5 — CID 87476781

IUPAC(E)-4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]but-2-enoic acid
SMILESCC(C)(C)OC(=O)NNC(=O)/C(=C\C(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O5/c1-9(2,3)20-8(19)15-14-7(18)5(4-6(16)17)10(11,12)13/h4H,1-3H3,(H,14,18)(H,15,19)(H,16,17)/b5-4+
InChIKeyQXLSUPPQBPAJCK-SNAWJCMRSA-N
MW298.22 g/mol
LogP1.12
Rot. Bonds2

About (E)-4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]but-2-enoic acid

(E)-4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]but-2-enoic acid (PubChem CID 87476781) has the molecular formula C10H13F3N2O5 and a molecular weight of 298.22 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]but-2-enoic acid
PubChem CID87476781
Molecular FormulaC10H13F3N2O5
Molecular Weight298.22 g/mol
Exact Mass298.08
IUPAC Name(E)-4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]but-2-enoic acid
SMILESCC(C)(C)OC(=O)NNC(=O)/C(=C\C(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O5/c1-9(2,3)20-8(19)15-14-7(18)5(4-6(16)17)10(11,12)13/h4H,1-3H3,(H,14,18)(H,15,19)(H,16,17)/b5-4+
InChIKeyQXLSUPPQBPAJCK-SNAWJCMRSA-N
XLogP1.12
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]but-2-enoic acid?
The IUPAC name of (E)-4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]but-2-enoic acid (CID 87476781) is (E)-4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]but-2-enoic acid.
What is the SMILES notation for (E)-4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]but-2-enoic acid?
The canonical SMILES for (E)-4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]but-2-enoic acid is CC(C)(C)OC(=O)NNC(=O)/C(=C\C(=O)O)C(F)(F)F.
What is the InChIKey of (E)-4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]but-2-enoic acid?
The InChIKey is QXLSUPPQBPAJCK-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H13F3N2O5/c1-9(2,3)20-8(19)15-14-7(18)5(4-6(16)17)10(11,12)13/h4H,1-3H3,(H,14,18)(H,15,19)(H,16,17)/b5-4+.
What are the key properties of (E)-4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]but-2-enoic acid?
(E)-4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]but-2-enoic acid has a molecular weight of 298.22 g/mol, XLogP of 1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]but-2-enoic acid is sourced from PubChem (CID 87476781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).