tert-butyl (2S,3S)-5-ethenyl-2,3-dimethylpyrrolidine-1-carboxylate

C13H23NO2 — CID 90383963

IUPACtert-butyl (2S,3S)-5-ethenyl-2,3-dimethylpyrrolidine-1-carboxylate
SMILESC=CC1C[C@H](C)[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-7-11-8-9(2)10(3)14(11)12(15)16-13(4,5)6/h7,9-11H,1,8H2,2-6H3/t9-,10-,11?/m0/s1
InChIKeyIILKFGOYEPYAKH-QRHSGQBVSA-N
MW225.33 g/mol
LogP3.21
Rot. Bonds1

About tert-butyl (2S,3S)-5-ethenyl-2,3-dimethylpyrrolidine-1-carboxylate

tert-butyl (2S,3S)-5-ethenyl-2,3-dimethylpyrrolidine-1-carboxylate (PubChem CID 90383963) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl (2S,3S)-5-ethenyl-2,3-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-5-ethenyl-2,3-dimethylpyrrolidine-1-carboxylate
PubChem CID90383963
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl (2S,3S)-5-ethenyl-2,3-dimethylpyrrolidine-1-carboxylate
SMILESC=CC1C[C@H](C)[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-7-11-8-9(2)10(3)14(11)12(15)16-13(4,5)6/h7,9-11H,1,8H2,2-6H3/t9-,10-,11?/m0/s1
InChIKeyIILKFGOYEPYAKH-QRHSGQBVSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.21
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
tert-Butyl 3-ethenylpyrrolidine-1-carboxylate
CID 53302213
(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 N-(6-methylhept-1-en-4-yl)-N-prop-2-enylcarbamate
CID 134842827
tert-butyl (2S)-2-prop-1-en-2-ylpyrrolidine-1-carboxylate
CID 11275862
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-5-ethenyl-2,3-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-5-ethenyl-2,3-dimethylpyrrolidine-1-carboxylate (CID 90383963) is tert-butyl (2S,3S)-5-ethenyl-2,3-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-5-ethenyl-2,3-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-5-ethenyl-2,3-dimethylpyrrolidine-1-carboxylate is C=CC1C[C@H](C)[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-5-ethenyl-2,3-dimethylpyrrolidine-1-carboxylate?
The InChIKey is IILKFGOYEPYAKH-QRHSGQBVSA-N. The full InChI is InChI=1S/C13H23NO2/c1-7-11-8-9(2)10(3)14(11)12(15)16-13(4,5)6/h7,9-11H,1,8H2,2-6H3/t9-,10-,11?/m0/s1.
What are the key properties of tert-butyl (2S,3S)-5-ethenyl-2,3-dimethylpyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-5-ethenyl-2,3-dimethylpyrrolidine-1-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-5-ethenyl-2,3-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90383963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).