methyl (2S)-4-prop-1-enyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate

C11H14F3NO3 — CID 154252011

IUPACmethyl (2S)-4-prop-1-enyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
SMILESCC=CC1C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)C1
InChIInChI=1S/C11H14F3NO3/c1-3-4-7-5-8(9(16)18-2)15(6-7)10(17)11(12,13)14/h3-4,7-8H,5-6H2,1-2H3/t7?,8-/m0/s1
InChIKeyYUKBLCYOIKHWSN-MQWKRIRWSA-N
MW265.23 g/mol
LogP1.51
Rot. Bonds2

About methyl (2S)-4-prop-1-enyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate

methyl (2S)-4-prop-1-enyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate (PubChem CID 154252011) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is methyl (2S)-4-prop-1-enyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-prop-1-enyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
PubChem CID154252011
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Namemethyl (2S)-4-prop-1-enyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
SMILESCC=CC1C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)C1
InChIInChI=1S/C11H14F3NO3/c1-3-4-7-5-8(9(16)18-2)15(6-7)10(17)11(12,13)14/h3-4,7-8H,5-6H2,1-2H3/t7?,8-/m0/s1
InChIKeyYUKBLCYOIKHWSN-MQWKRIRWSA-N
XLogP1.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.51
H-Bond Donors ≤ 50
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 (2S)-4-prop-1-enyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4-prop-1-enyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate (CID 154252011) is methyl (2S)-4-prop-1-enyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-prop-1-enyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-prop-1-enyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate is CC=CC1C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)C1.
What is the InChIKey of methyl (2S)-4-prop-1-enyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The InChIKey is YUKBLCYOIKHWSN-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-3-4-7-5-8(9(16)18-2)15(6-7)10(17)11(12,13)14/h3-4,7-8H,5-6H2,1-2H3/t7?,8-/m0/s1.
What are the key properties of methyl (2S)-4-prop-1-enyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
methyl (2S)-4-prop-1-enyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate has a molecular weight of 265.23 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-prop-1-enyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 154252011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).