tert-butyl (3S)-3-but-2-enoylpyrrolidine-1-carboxylate

C13H21NO3 — CID 91471892

IUPACtert-butyl (3S)-3-but-2-enoylpyrrolidine-1-carboxylate
SMILESCC=CC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO3/c1-5-6-11(15)10-7-8-14(9-10)12(16)17-13(2,3)4/h5-6,10H,7-9H2,1-4H3/t10-/m0/s1
InChIKeyXBNXCWNCDRYKLA-JTQLQIEISA-N
MW239.31 g/mol
LogP2.39
Rot. Bonds2

About tert-butyl (3S)-3-but-2-enoylpyrrolidine-1-carboxylate

tert-butyl (3S)-3-but-2-enoylpyrrolidine-1-carboxylate (PubChem CID 91471892) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl (3S)-3-but-2-enoylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-but-2-enoylpyrrolidine-1-carboxylate
PubChem CID91471892
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl (3S)-3-but-2-enoylpyrrolidine-1-carboxylate
SMILESCC=CC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO3/c1-5-6-11(15)10-7-8-14(9-10)12(16)17-13(2,3)4/h5-6,10H,7-9H2,1-4H3/t10-/m0/s1
InChIKeyXBNXCWNCDRYKLA-JTQLQIEISA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-oxo-1H,2H,3H,3aH,4H,5H-cyclopenta[c]pyrrole-2-carboxylate
CID 11253064
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CID 137699029
Tert-butyl 8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate
CID 177802003
Tert-butyl 1,9-dioxo-2-azaspiro[4.4]non-7-ene-2-carboxylate
CID 134841761
Tert-butyl 4-(3-methylbut-2-enoyl)piperidine-1-carboxylate
CID 138962997
tert-butyl (6Z)-5-oxo-2,3,4,8-tetrahydroazocine-1-carboxylate
CID 138964826
Tert-butyl 3,3-difluoro-4-(prop-2-enoyl)pyrrolidine-1-carboxylate
CID 165468711
tert-Butyl 3-allyl-2-oxopyrrolidine-1-carboxylate
CID 10846824
Tert-butyl 3-(3-oxobut-1-enyl)pyrrolidine-1-carboxylate
CID 57060388
Tert-butyl 3-(3-(dimethylamino)acryloyl)pyrrolidine-1-carboxylate
CID 58408433
tert-butyl (3S)-3-but-3-enoylpyrrolidine-1-carboxylate
CID 59536641
tert-butyl (3S)-3-(2-oxobut-3-enyl)pyrrolidine-1-carboxylate
CID 66734406

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-but-2-enoylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-but-2-enoylpyrrolidine-1-carboxylate (CID 91471892) is tert-butyl (3S)-3-but-2-enoylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-but-2-enoylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-but-2-enoylpyrrolidine-1-carboxylate is CC=CC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-but-2-enoylpyrrolidine-1-carboxylate?
The InChIKey is XBNXCWNCDRYKLA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-6-11(15)10-7-8-14(9-10)12(16)17-13(2,3)4/h5-6,10H,7-9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-but-2-enoylpyrrolidine-1-carboxylate?
tert-butyl (3S)-3-but-2-enoylpyrrolidine-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-but-2-enoylpyrrolidine-1-carboxylate is sourced from PubChem (CID 91471892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).