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

C12H18F3NO2 — CID 101265636

IUPACtert-butyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1/C=C/C(F)(F)F
InChIInChI=1S/C12H18F3NO2/c1-11(2,3)18-10(17)16-8-4-5-9(16)6-7-12(13,14)15/h6-7,9H,4-5,8H2,1-3H3/b7-6+/t9-/m0/s1
InChIKeyDQFLLUDPMXOTME-UCUJLANTSA-N
MW265.27 g/mol
LogP3.50
Rot. Bonds1

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

tert-butyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 101265636) has the molecular formula C12H18F3NO2 and a molecular weight of 265.27 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID101265636
Molecular FormulaC12H18F3NO2
Molecular Weight265.27 g/mol
Exact Mass265.13
IUPAC Nametert-butyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1/C=C/C(F)(F)F
InChIInChI=1S/C12H18F3NO2/c1-11(2,3)18-10(17)16-8-4-5-9(16)6-7-12(13,14)15/h6-7,9H,4-5,8H2,1-3H3/b7-6+/t9-/m0/s1
InChIKeyDQFLLUDPMXOTME-UCUJLANTSA-N
XLogP3.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 53.50
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

Tert-butyl 2-(prop-2-en-1-yl)pyrrolidine-1-carboxylate
CID 3755290
2-Vinylpyrrolidine, N-BOC protected
CID 13905156
tert-Butyl 2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15837921
(2S)-N-tert-butoxycarbonyl-2-vinylpyrrolidine
CID 11084803
tert-Butyl (2R)-2-ethenylpyrrolidine-1-carboxylate
CID 12185972
tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 10488092
Tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 15411266
tert-butyl (2S)-2-allylpyrrolidine-1-carboxylate
CID 15637736
tert-butyl (5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate
CID 90048569
Tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
CID 20669026
tert-butyl N-(2,5-difluorocyclohex-3-en-1-yl)-N-methylcarbamate
CID 66890851
Tert-butyl 4-allyl-3,3-difluoropyrrolidine-1-carboxylate
CID 72698323

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate (CID 101265636) is tert-butyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1/C=C/C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is DQFLLUDPMXOTME-UCUJLANTSA-N. The full InChI is InChI=1S/C12H18F3NO2/c1-11(2,3)18-10(17)16-8-4-5-9(16)6-7-12(13,14)15/h6-7,9H,4-5,8H2,1-3H3/b7-6+/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 265.27 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 101265636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).