methyl 2-propan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate

C10H14F3NO3 — CID 11086275

IUPACmethyl 2-propan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate
SMILESC=CC(NC(=O)C(F)(F)F)(C(=O)OC)C(C)C
InChIInChI=1S/C10H14F3NO3/c1-5-9(6(2)3,8(16)17-4)14-7(15)10(11,12)13/h5-6H,1H2,2-4H3,(H,14,15)
InChIKeyCGXUCRQPPVTNCI-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.42
Rot. Bonds4

About methyl 2-propan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate

methyl 2-propan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate (PubChem CID 11086275) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is methyl 2-propan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate.

Molecular Properties

Compound Namemethyl 2-propan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate
PubChem CID11086275
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Namemethyl 2-propan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate
SMILESC=CC(NC(=O)C(F)(F)F)(C(=O)OC)C(C)C
InChIInChI=1S/C10H14F3NO3/c1-5-9(6(2)3,8(16)17-4)14-7(15)10(11,12)13/h5-6H,1H2,2-4H3,(H,14,15)
InChIKeyCGXUCRQPPVTNCI-UHFFFAOYSA-N
XLogP1.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-propan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate?
The IUPAC name of methyl 2-propan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate (CID 11086275) is methyl 2-propan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate.
What is the SMILES notation for methyl 2-propan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate?
The canonical SMILES for methyl 2-propan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate is C=CC(NC(=O)C(F)(F)F)(C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-propan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate?
The InChIKey is CGXUCRQPPVTNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-5-9(6(2)3,8(16)17-4)14-7(15)10(11,12)13/h5-6H,1H2,2-4H3,(H,14,15).
What are the key properties of methyl 2-propan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate?
methyl 2-propan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate has a molecular weight of 253.22 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate is sourced from PubChem (CID 11086275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).