tert-butyl N-(4,4-difluoro-1-prop-2-enylpyrrolidin-3-yl)carbamate

C12H20F2N2O2 — CID 158886143

IUPACtert-butyl N-(4,4-difluoro-1-prop-2-enylpyrrolidin-3-yl)carbamate
SMILESC=CCN1CC(NC(=O)OC(C)(C)C)C(F)(F)C1
InChIInChI=1S/C12H20F2N2O2/c1-5-6-16-7-9(12(13,14)8-16)15-10(17)18-11(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,15,17)
InChIKeyJDQQGIODXIIWMY-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.02
Rot. Bonds3

About tert-butyl N-(4,4-difluoro-1-prop-2-enylpyrrolidin-3-yl)carbamate

tert-butyl N-(4,4-difluoro-1-prop-2-enylpyrrolidin-3-yl)carbamate (PubChem CID 158886143) has the molecular formula C12H20F2N2O2 and a molecular weight of 262.30 g/mol. Its IUPAC name is tert-butyl N-(4,4-difluoro-1-prop-2-enylpyrrolidin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4,4-difluoro-1-prop-2-enylpyrrolidin-3-yl)carbamate
PubChem CID158886143
Molecular FormulaC12H20F2N2O2
Molecular Weight262.30 g/mol
Exact Mass262.15
IUPAC Nametert-butyl N-(4,4-difluoro-1-prop-2-enylpyrrolidin-3-yl)carbamate
SMILESC=CCN1CC(NC(=O)OC(C)(C)C)C(F)(F)C1
InChIInChI=1S/C12H20F2N2O2/c1-5-6-16-7-9(12(13,14)8-16)15-10(17)18-11(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,15,17)
InChIKeyJDQQGIODXIIWMY-UHFFFAOYSA-N
XLogP2.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-((2,2-difluoroethyl)amino)pyrrolidine-1-carboxylate
CID 57878698
tert-Butyl ((3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl)carbamate
CID 146161401
tert-butyl N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 84589191
tert-butyl N-(pyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)carbamate
CID 57109587
1-N-Boc-(3S)-3-[(3,3,3-trifluoropropyl)amino]pyrrolidine
CID 57878691
1-N-Boc-(3S)-3-[(2,2,2-trifluoroethyl)amino]pyrrolidine
CID 57878700
tert-butyl (3S)-3-(2,2-difluoropropylamino)pyrrolidine-1-carboxylate
CID 57878701
tert-butyl N-[(3S,4R)-1-methanidyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-yl]carbamate
CID 59704512
tert-Butyl (3R)-1-(trifluoroacetyl)pyrrolidin-3-ylcarbamate
CID 59717697
tert-butyl N-pyrrolidin-3-yl-N-(3,3,3-trifluoropropyl)carbamate
CID 67329175
(3S)-N-Boc-N-(3,3,3-trifluoropropyl)-3-aminopyrrolidine
CID 67329176
tert-butyl N-[(3S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 71104632

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4,4-difluoro-1-prop-2-enylpyrrolidin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(4,4-difluoro-1-prop-2-enylpyrrolidin-3-yl)carbamate (CID 158886143) is tert-butyl N-(4,4-difluoro-1-prop-2-enylpyrrolidin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4,4-difluoro-1-prop-2-enylpyrrolidin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(4,4-difluoro-1-prop-2-enylpyrrolidin-3-yl)carbamate is C=CCN1CC(NC(=O)OC(C)(C)C)C(F)(F)C1.
What is the InChIKey of tert-butyl N-(4,4-difluoro-1-prop-2-enylpyrrolidin-3-yl)carbamate?
The InChIKey is JDQQGIODXIIWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O2/c1-5-6-16-7-9(12(13,14)8-16)15-10(17)18-11(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,15,17).
What are the key properties of tert-butyl N-(4,4-difluoro-1-prop-2-enylpyrrolidin-3-yl)carbamate?
tert-butyl N-(4,4-difluoro-1-prop-2-enylpyrrolidin-3-yl)carbamate has a molecular weight of 262.30 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4,4-difluoro-1-prop-2-enylpyrrolidin-3-yl)carbamate is sourced from PubChem (CID 158886143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).