tert-butyl (3S,5R)-2-ethenyl-3-fluoro-5-methylpyrrolidine-1-carboxylate

C12H20FNO2 — CID 177126152

IUPACtert-butyl (3S,5R)-2-ethenyl-3-fluoro-5-methylpyrrolidine-1-carboxylate
SMILESC=CC1[C@@H](F)C[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO2/c1-6-10-9(13)7-8(2)14(10)11(15)16-12(3,4)5/h6,8-10H,1,7H2,2-5H3/t8-,9+,10?/m1/s1
InChIKeyQGVGBAOEYQQYNF-ZDGBYWQASA-N
MW229.29 g/mol
LogP2.91
Rot. Bonds1

About tert-butyl (3S,5R)-2-ethenyl-3-fluoro-5-methylpyrrolidine-1-carboxylate

tert-butyl (3S,5R)-2-ethenyl-3-fluoro-5-methylpyrrolidine-1-carboxylate (PubChem CID 177126152) has the molecular formula C12H20FNO2 and a molecular weight of 229.29 g/mol. Its IUPAC name is tert-butyl (3S,5R)-2-ethenyl-3-fluoro-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-2-ethenyl-3-fluoro-5-methylpyrrolidine-1-carboxylate
PubChem CID177126152
Molecular FormulaC12H20FNO2
Molecular Weight229.29 g/mol
Exact Mass229.15
IUPAC Nametert-butyl (3S,5R)-2-ethenyl-3-fluoro-5-methylpyrrolidine-1-carboxylate
SMILESC=CC1[C@@H](F)C[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO2/c1-6-10-9(13)7-8(2)14(10)11(15)16-12(3,4)5/h6,8-10H,1,7H2,2-5H3/t8-,9+,10?/m1/s1
InChIKeyQGVGBAOEYQQYNF-ZDGBYWQASA-N
XLogP2.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 52.91
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
(2S)-N-tert-butoxycarbonyl-2-vinylpyrrolidine
CID 11084803
tert-Butyl (2R)-2-ethenylpyrrolidine-1-carboxylate
CID 12185972
tert-butyl 2-Vinylpiperidine-1-carboxylate
CID 14898394
tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 10488092
tert-butyl (2S)-2-[(E)-2-bromo-2-fluoroethenyl]pyrrolidine-1-carboxylate
CID 177852395
tert-Butyl (S)-2-vinylpiperidine-1-carboxylate
CID 11229595
tert-butyl (2S)-2-prop-1-en-2-ylpyrrolidine-1-carboxylate
CID 11275862
(S)-t-butyl 2-(2,2-dibromovinyl)pyrrolidine-1-carboxylate
CID 14730281
Tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 15411266
tert-butyl (2S)-2-allylpyrrolidine-1-carboxylate
CID 15637736

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-2-ethenyl-3-fluoro-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-2-ethenyl-3-fluoro-5-methylpyrrolidine-1-carboxylate (CID 177126152) is tert-butyl (3S,5R)-2-ethenyl-3-fluoro-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-2-ethenyl-3-fluoro-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-2-ethenyl-3-fluoro-5-methylpyrrolidine-1-carboxylate is C=CC1[C@@H](F)C[C@@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,5R)-2-ethenyl-3-fluoro-5-methylpyrrolidine-1-carboxylate?
The InChIKey is QGVGBAOEYQQYNF-ZDGBYWQASA-N. The full InChI is InChI=1S/C12H20FNO2/c1-6-10-9(13)7-8(2)14(10)11(15)16-12(3,4)5/h6,8-10H,1,7H2,2-5H3/t8-,9+,10?/m1/s1.
What are the key properties of tert-butyl (3S,5R)-2-ethenyl-3-fluoro-5-methylpyrrolidine-1-carboxylate?
tert-butyl (3S,5R)-2-ethenyl-3-fluoro-5-methylpyrrolidine-1-carboxylate has a molecular weight of 229.29 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-2-ethenyl-3-fluoro-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 177126152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).