tert-butyl (2S,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate

C12H19NO3 — CID 123486758

IUPACtert-butyl (2S,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate
SMILES[3H]C[C@H]1[C@@H](C=C)CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO3/c1-6-9-7-10(14)13(8(9)2)11(15)16-12(3,4)5/h6,8-9H,1,7H2,2-5H3/t8-,9-/m0/s1/i2T
InChIKeyXYMDYGKHNYQVDA-SRWYDJLMSA-N
MW227.30 g/mol
LogP2.34
Rot. Bonds2

About tert-butyl (2S,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate (PubChem CID 123486758) has the molecular formula C12H19NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate
PubChem CID123486758
Molecular FormulaC12H19NO3
Molecular Weight227.30 g/mol
Exact Mass227.14
IUPAC Nametert-butyl (2S,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate
SMILES[3H]C[C@H]1[C@@H](C=C)CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO3/c1-6-9-7-10(14)13(8(9)2)11(15)16-12(3,4)5/h6,8-9H,1,7H2,2-5H3/t8-,9-/m0/s1/i2T
InChIKeyXYMDYGKHNYQVDA-SRWYDJLMSA-N
XLogP2.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R)-tert-Butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10910778
tert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
CID 11528673
(1R,4S)-tert-Butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11830665
Tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15319948
tert-butyl (2R)-2-ethenyl-5-oxopyrrolidine-1-carboxylate
CID 45113886
3,3-Diallyl-1-Boc-pyrrolidin-2-one
CID 53493020
Tert-butyl 1-oxo-2-azaspiro[4.4]non-7-ene-2-carboxylate
CID 53493139
tert-butyl (4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59671330
tert-butyl (5S)-2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 118395012
Tert-butyl 2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 118395014
Tert-butyl 5-(difluoromethyl)-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 123674655
tert-butyl (3R,5S)-3-ethenyl-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate
CID 46176901

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate (CID 123486758) is tert-butyl (2S,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate is [3H]C[C@H]1[C@@H](C=C)CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate?
The InChIKey is XYMDYGKHNYQVDA-SRWYDJLMSA-N. The full InChI is InChI=1S/C12H19NO3/c1-6-9-7-10(14)13(8(9)2)11(15)16-12(3,4)5/h6,8-9H,1,7H2,2-5H3/t8-,9-/m0/s1/i2T.
What are the key properties of tert-butyl (2S,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 123486758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).