tert-butyl 5-(difluoromethyl)-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate

C16H23F2NO3 — CID 123674655

IUPACtert-butyl 5-(difluoromethyl)-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
SMILESC=CCC1(CC=C)CC(C(F)F)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H23F2NO3/c1-6-8-16(9-7-2)10-11(12(17)18)19(13(16)20)14(21)22-15(3,4)5/h6-7,11-12H,1-2,8-10H2,3-5H3
InChIKeyWVCXTVCHVYKRGI-UHFFFAOYSA-N
MW315.36 g/mol
LogP3.93
Rot. Bonds5

About tert-butyl 5-(difluoromethyl)-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate

tert-butyl 5-(difluoromethyl)-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate (PubChem CID 123674655) has the molecular formula C16H23F2NO3 and a molecular weight of 315.36 g/mol. Its IUPAC name is tert-butyl 5-(difluoromethyl)-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(difluoromethyl)-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
PubChem CID123674655
Molecular FormulaC16H23F2NO3
Molecular Weight315.36 g/mol
Exact Mass315.16
IUPAC Nametert-butyl 5-(difluoromethyl)-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
SMILESC=CCC1(CC=C)CC(C(F)F)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H23F2NO3/c1-6-8-16(9-7-2)10-11(12(17)18)19(13(16)20)14(21)22-15(3,4)5/h6-7,11-12H,1-2,8-10H2,3-5H3
InChIKeyWVCXTVCHVYKRGI-UHFFFAOYSA-N
XLogP3.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 53.93
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

3,3-Diallyl-1-Boc-pyrrolidin-2-one
CID 53493020
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
[(5S)-2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174836994
(5S)-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-2-one;tert-butyl formate
CID 174836995
3,3-Bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-2-one;tert-butyl formate
CID 174836997
tert-butyl (2R,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate
CID 58134982
Tert-butyl 1-methyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
CID 68008024
Tert-butyl 5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
CID 89103308
Tert-butyl 3-but-3-enyl-2-oxopyrrolidine-1-carboxylate
CID 123360773
tert-butyl (2S,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate
CID 123486758
tert-butyl (1R)-1-methyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
CID 155439688

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(difluoromethyl)-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 5-(difluoromethyl)-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate (CID 123674655) is tert-butyl 5-(difluoromethyl)-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(difluoromethyl)-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(difluoromethyl)-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate is C=CCC1(CC=C)CC(C(F)F)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 5-(difluoromethyl)-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate?
The InChIKey is WVCXTVCHVYKRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO3/c1-6-8-16(9-7-2)10-11(12(17)18)19(13(16)20)14(21)22-15(3,4)5/h6-7,11-12H,1-2,8-10H2,3-5H3.
What are the key properties of tert-butyl 5-(difluoromethyl)-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate?
tert-butyl 5-(difluoromethyl)-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate has a molecular weight of 315.36 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(difluoromethyl)-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 123674655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).