tert-butyl (3S,5R)-3,5-bis(ethenyl)-2-oxopyrrolidine-1-carboxylate

C13H19NO3 — CID 101410913

IUPACtert-butyl (3S,5R)-3,5-bis(ethenyl)-2-oxopyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@H](C=C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H19NO3/c1-6-9-8-10(7-2)14(11(9)15)12(16)17-13(3,4)5/h6-7,9-10H,1-2,8H2,3-5H3/t9-,10+/m1/s1
InChIKeyVSHMFRNBXDEHGE-ZJUUUORDSA-N
MW237.30 g/mol
LogP2.51
Rot. Bonds2

About tert-butyl (3S,5R)-3,5-bis(ethenyl)-2-oxopyrrolidine-1-carboxylate

tert-butyl (3S,5R)-3,5-bis(ethenyl)-2-oxopyrrolidine-1-carboxylate (PubChem CID 101410913) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3,5-bis(ethenyl)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3,5-bis(ethenyl)-2-oxopyrrolidine-1-carboxylate
PubChem CID101410913
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nametert-butyl (3S,5R)-3,5-bis(ethenyl)-2-oxopyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@H](C=C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H19NO3/c1-6-9-8-10(7-2)14(11(9)15)12(16)17-13(3,4)5/h6-7,9-10H,1-2,8H2,3-5H3/t9-,10+/m1/s1
InChIKeyVSHMFRNBXDEHGE-ZJUUUORDSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.51
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

(3R,5S)-3,5-bis(ethenyl)-1-prop-2-enoylpyrrolidin-2-one
CID 102474509
ditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate
CID 12972866
tert-butyl (3S,5S)-5-formyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 89448958
tert-butyl (2R,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate
CID 58134982
tert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate
CID 95898037
tert-butyl (3R,5R)-3-hydroxy-5-methyl-2-oxopyrrolidine-1-carboxylate
CID 10976837
ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate
CID 101213409
tert-butyl (3R,5S)-5-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 22883709
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 5287387
tert-butyl 5-(iodomethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 130003338
tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 58451499
tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate
CID 90383971

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3,5-bis(ethenyl)-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3,5-bis(ethenyl)-2-oxopyrrolidine-1-carboxylate (CID 101410913) is tert-butyl (3S,5R)-3,5-bis(ethenyl)-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3,5-bis(ethenyl)-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3,5-bis(ethenyl)-2-oxopyrrolidine-1-carboxylate is C=C[C@@H]1C[C@H](C=C)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (3S,5R)-3,5-bis(ethenyl)-2-oxopyrrolidine-1-carboxylate?
The InChIKey is VSHMFRNBXDEHGE-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H19NO3/c1-6-9-8-10(7-2)14(11(9)15)12(16)17-13(3,4)5/h6-7,9-10H,1-2,8H2,3-5H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (3S,5R)-3,5-bis(ethenyl)-2-oxopyrrolidine-1-carboxylate?
tert-butyl (3S,5R)-3,5-bis(ethenyl)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3,5-bis(ethenyl)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 101410913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).