ethyl 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylate

C12H16F3NO3 — CID 123554694

IUPACethyl 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)C=C(C)C(F)(F)F
InChIInChI=1S/C12H16F3NO3/c1-3-19-11(18)9-5-4-6-16(9)10(17)7-8(2)12(13,14)15/h7,9H,3-6H2,1-2H3
InChIKeyXGJVPJCBKARXSZ-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.05
Rot. Bonds3

About ethyl 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylate

ethyl 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylate (PubChem CID 123554694) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is ethyl 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
PubChem CID123554694
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Nameethyl 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)C=C(C)C(F)(F)F
InChIInChI=1S/C12H16F3NO3/c1-3-19-11(18)9-5-4-6-16(9)10(17)7-8(2)12(13,14)15/h7,9H,3-6H2,1-2H3
InChIKeyXGJVPJCBKARXSZ-UHFFFAOYSA-N
XLogP2.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid
CID 123249043
ethyl (2R)-1-prop-2-enoylpiperidine-2-carboxylate
CID 121255112
ethyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
CID 86238608
ethyl 1-propanoylpyrrolidine-2-carboxylate
CID 11845503
ethyl 1-(2-methoxy-2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 103021763
ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 10150705
ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate
CID 4266846
ethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 76912440
tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
CID 81004131
ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 55005582
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylate (CID 123554694) is ethyl 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1C(=O)C=C(C)C(F)(F)F.
What is the InChIKey of ethyl 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylate?
The InChIKey is XGJVPJCBKARXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-3-19-11(18)9-5-4-6-16(9)10(17)7-8(2)12(13,14)15/h7,9H,3-6H2,1-2H3.
What are the key properties of ethyl 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylate?
ethyl 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylate has a molecular weight of 279.26 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 123554694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).