tert-butyl (3E,5S)-3-ethylidene-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate

C15H25NO3 — CID 46176900

IUPACtert-butyl (3E,5S)-3-ethylidene-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate
SMILESC/C=C1\C[C@H](CC(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H25NO3/c1-7-11-9-12(8-10(2)3)16(13(11)17)14(18)19-15(4,5)6/h7,10,12H,8-9H2,1-6H3/b11-7+/t12-/m0/s1
InChIKeyCZWGZDWIABXIPO-VNKGSWCUSA-N
MW267.37 g/mol
LogP3.51
Rot. Bonds2

About tert-butyl (3E,5S)-3-ethylidene-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate

tert-butyl (3E,5S)-3-ethylidene-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate (PubChem CID 46176900) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl (3E,5S)-3-ethylidene-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E,5S)-3-ethylidene-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate
PubChem CID46176900
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nametert-butyl (3E,5S)-3-ethylidene-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate
SMILESC/C=C1\C[C@H](CC(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H25NO3/c1-7-11-9-12(8-10(2)3)16(13(11)17)14(18)19-15(4,5)6/h7,10,12H,8-9H2,1-6H3/b11-7+/t12-/m0/s1
InChIKeyCZWGZDWIABXIPO-VNKGSWCUSA-N
XLogP3.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.51
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

(1R)-N-(t-Butoxycarbonyl)anatoxin a
CID 176516
tert-butyl (3R,5S)-3-ethenyl-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate
CID 46176901
tert-butyl (2R)-5-oxo-2-[(2R)-4-oxooctan-2-yl]-2H-pyrrole-1-carboxylate
CID 134944108
tert-butyl (2R)-5-oxo-2-[(2R)-4-oxopentan-2-yl]-2H-pyrrole-1-carboxylate
CID 134964850
t-Butyl (2s,3s)-2-isobutyl-5-oxo-3-(prop-1-en-2yl)pyrrolidine-1-carboxylate
CID 171975369
CID 14408168
CID 14408168
Tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-4-ene-2-carboxylate
CID 54413523
tert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
CID 58952066
tert-butyl (3aR,6S,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
CID 58952164
tert-butyl (3aS,6R,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
CID 58952329
tert-butyl (3aR,6R,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
CID 58952474
tert-butyl (1S)-3-oxo-2-azabicyclo[2.2.1]hept-4-ene-2-carboxylate
CID 91273451

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E,5S)-3-ethylidene-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3E,5S)-3-ethylidene-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate (CID 46176900) is tert-butyl (3E,5S)-3-ethylidene-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3E,5S)-3-ethylidene-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3E,5S)-3-ethylidene-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate is C/C=C1\C[C@H](CC(C)C)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (3E,5S)-3-ethylidene-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate?
The InChIKey is CZWGZDWIABXIPO-VNKGSWCUSA-N. The full InChI is InChI=1S/C15H25NO3/c1-7-11-9-12(8-10(2)3)16(13(11)17)14(18)19-15(4,5)6/h7,10,12H,8-9H2,1-6H3/b11-7+/t12-/m0/s1.
What are the key properties of tert-butyl (3E,5S)-3-ethylidene-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate?
tert-butyl (3E,5S)-3-ethylidene-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E,5S)-3-ethylidene-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 46176900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).