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

C12H21NO3 — CID 58134981

IUPACtert-butyl (2R,3R)-3-ethenyl-5-hydroxy-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/C12H21NO3/c1-6-9-7-10(14)13(8(9)2)11(15)16-12(3,4)5/h6,8-10,14H,1,7H2,2-5H3/t8-,9+,10?/m1/s1/i2T
InChIKeyVUMYPGISNCWASS-SAZUJSPMSA-N
MW229.31 g/mol
LogP2.14
Rot. Bonds2

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

tert-butyl (2R,3R)-3-ethenyl-5-hydroxy-2-(tritiomethyl)pyrrolidine-1-carboxylate (PubChem CID 58134981) has the molecular formula C12H21NO3 and a molecular weight of 229.31 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-ethenyl-5-hydroxy-2-(tritiomethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-ethenyl-5-hydroxy-2-(tritiomethyl)pyrrolidine-1-carboxylate
PubChem CID58134981
Molecular FormulaC12H21NO3
Molecular Weight229.31 g/mol
Exact Mass229.16
IUPAC Nametert-butyl (2R,3R)-3-ethenyl-5-hydroxy-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/C12H21NO3/c1-6-9-7-10(14)13(8(9)2)11(15)16-12(3,4)5/h6,8-10,14H,1,7H2,2-5H3/t8-,9+,10?/m1/s1/i2T
InChIKeyVUMYPGISNCWASS-SAZUJSPMSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-ethenyl-5-hydroxy-2-(tritiomethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-ethenyl-5-hydroxy-2-(tritiomethyl)pyrrolidine-1-carboxylate (CID 58134981) is tert-butyl (2R,3R)-3-ethenyl-5-hydroxy-2-(tritiomethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-ethenyl-5-hydroxy-2-(tritiomethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-ethenyl-5-hydroxy-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 (2R,3R)-3-ethenyl-5-hydroxy-2-(tritiomethyl)pyrrolidine-1-carboxylate?
The InChIKey is VUMYPGISNCWASS-SAZUJSPMSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-9-7-10(14)13(8(9)2)11(15)16-12(3,4)5/h6,8-10,14H,1,7H2,2-5H3/t8-,9+,10?/m1/s1/i2T.
What are the key properties of tert-butyl (2R,3R)-3-ethenyl-5-hydroxy-2-(tritiomethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,3R)-3-ethenyl-5-hydroxy-2-(tritiomethyl)pyrrolidine-1-carboxylate has a molecular weight of 229.31 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-ethenyl-5-hydroxy-2-(tritiomethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58134981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).