tert-butyl 3-but-3-enyl-2-oxopyrrolidine-1-carboxylate

C13H21NO3 — CID 123360773

IUPACtert-butyl 3-but-3-enyl-2-oxopyrrolidine-1-carboxylate
SMILESC=CCCC1CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H21NO3/c1-5-6-7-10-8-9-14(11(10)15)12(16)17-13(2,3)4/h5,10H,1,6-9H2,2-4H3
InChIKeyNIUCDZUNNHZNIN-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.74
Rot. Bonds3

About tert-butyl 3-but-3-enyl-2-oxopyrrolidine-1-carboxylate

tert-butyl 3-but-3-enyl-2-oxopyrrolidine-1-carboxylate (PubChem CID 123360773) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl 3-but-3-enyl-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-but-3-enyl-2-oxopyrrolidine-1-carboxylate
PubChem CID123360773
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl 3-but-3-enyl-2-oxopyrrolidine-1-carboxylate
SMILESC=CCCC1CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H21NO3/c1-5-6-7-10-8-9-14(11(10)15)12(16)17-13(2,3)4/h5,10H,1,6-9H2,2-4H3
InChIKeyNIUCDZUNNHZNIN-UHFFFAOYSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.74
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

tert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
CID 11528673
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 (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 2-oxo-3-prop-2-enylpiperidine-1-carboxylate
CID 10705160
3-[(2R)-2-(2,2-dimethylpropyl)pent-4-enoyl]-1,3-oxazolidin-2-one
CID 10857564
tert-butyl (3R,5S)-3-ethenyl-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate
CID 46176901
3-[2-(2,2-Dimethylpropyl)pent-4-enoyl]-1,3-oxazolidin-2-one
CID 85291110
3-(2-Prop-2-enylhexanoyl)-1,3-oxazolidin-2-one
CID 85931226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-but-3-enyl-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-but-3-enyl-2-oxopyrrolidine-1-carboxylate (CID 123360773) is tert-butyl 3-but-3-enyl-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-but-3-enyl-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-but-3-enyl-2-oxopyrrolidine-1-carboxylate is C=CCCC1CCN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 3-but-3-enyl-2-oxopyrrolidine-1-carboxylate?
The InChIKey is NIUCDZUNNHZNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-6-7-10-8-9-14(11(10)15)12(16)17-13(2,3)4/h5,10H,1,6-9H2,2-4H3.
What are the key properties of tert-butyl 3-but-3-enyl-2-oxopyrrolidine-1-carboxylate?
tert-butyl 3-but-3-enyl-2-oxopyrrolidine-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-but-3-enyl-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 123360773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).