ethyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate

C10H14F3NO2 — CID 101350599

IUPACethyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H]1/C=C/C(F)(F)F
InChIInChI=1S/C10H14F3NO2/c1-2-16-9(15)14-7-3-4-8(14)5-6-10(11,12)13/h5-6,8H,2-4,7H2,1H3/b6-5+/t8-/m0/s1
InChIKeyJKMXONKSPYCVJM-GJIOHYHPSA-N
MW237.22 g/mol
LogP2.73
Rot. Bonds2

About ethyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate

ethyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 101350599) has the molecular formula C10H14F3NO2 and a molecular weight of 237.22 g/mol. Its IUPAC name is ethyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID101350599
Molecular FormulaC10H14F3NO2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Nameethyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H]1/C=C/C(F)(F)F
InChIInChI=1S/C10H14F3NO2/c1-2-16-9(15)14-7-3-4-8(14)5-6-10(11,12)13/h5-6,8H,2-4,7H2,1H3/b6-5+/t8-/m0/s1
InChIKeyJKMXONKSPYCVJM-GJIOHYHPSA-N
XLogP2.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 556818
(9aR)-9,9-difluoro-1,5,8,9a-tetrahydro-[1,3]oxazolo[3,4-a]azepin-3-one
CID 11367479
tert-butyl (S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylate
CID 86666685
tert-butyl (S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate
CID 86666687
tert-butyl (2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidine-1-carboxylate
CID 88544093
Tert-butyl 2-(6,6,7,7,7-pentafluorohept-1-enyl)pyrrolidine-1-carboxylate
CID 91325166
Tert-butyl 2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate
CID 91502677
tert-butyl 4,4-difluoro-2-[(E)-2-methoxyethenyl]pyrrolidine-1-carboxylate
CID 121483144
tert-butyl (2S)-2-(6,6,7,7,7-pentafluorohept-1-enyl)pyrrolidine-1-carboxylate
CID 123990485
2,2,2-Trifluoroethyl 3-iodo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 129269757
2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate
CID 130357112
Tert-butyl 4,4-difluoro-2-(2-methoxyvinyl)pyrrolidine-1-carboxylate
CID 131748743

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate (CID 101350599) is ethyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate is CCOC(=O)N1CCC[C@H]1/C=C/C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is JKMXONKSPYCVJM-GJIOHYHPSA-N. The full InChI is InChI=1S/C10H14F3NO2/c1-2-16-9(15)14-7-3-4-8(14)5-6-10(11,12)13/h5-6,8H,2-4,7H2,1H3/b6-5+/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate?
ethyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 237.22 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 101350599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).