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

C12H18F2N2O3 — CID 146504244

IUPACtert-butyl N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)carbamate
SMILESC=CC(=O)N1CC(NC(=O)OC(C)(C)C)C(F)(F)C1
InChIInChI=1S/C12H18F2N2O3/c1-5-9(17)16-6-8(12(13,14)7-16)15-10(18)19-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,15,18)
InChIKeyBGVHWUBNFNOWAN-UHFFFAOYSA-N
MW276.28 g/mol
LogP1.54
Rot. Bonds2

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

tert-butyl N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)carbamate (PubChem CID 146504244) has the molecular formula C12H18F2N2O3 and a molecular weight of 276.28 g/mol. Its IUPAC name is tert-butyl N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)carbamate
PubChem CID146504244
Molecular FormulaC12H18F2N2O3
Molecular Weight276.28 g/mol
Exact Mass276.13
IUPAC Nametert-butyl N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)carbamate
SMILESC=CC(=O)N1CC(NC(=O)OC(C)(C)C)C(F)(F)C1
InChIInChI=1S/C12H18F2N2O3/c1-5-9(17)16-6-8(12(13,14)7-16)15-10(18)19-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,15,18)
InChIKeyBGVHWUBNFNOWAN-UHFFFAOYSA-N
XLogP1.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
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 N-[(3S,4R)-4-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]carbamate
CID 146163212
tert-butyl (3S)-3-[(trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 18725671
Tert-butyl 3-(2,2,2-trifluoroacetamido)pyrrolidine-1-carboxylate
CID 22504302
Tert-butyl 3-(3,3,3-trifluoropropanoylamino)pyrrolidine-1-carboxylate
CID 57855137
tert-butyl (3S)-3-(3,3,3-trifluoropropanoylamino)pyrrolidine-1-carboxylate
CID 57878695
tert-butyl (3S)-3-(2,2-difluoropropanoylamino)pyrrolidine-1-carboxylate
CID 57878709
tert-butyl (3S)-3-[(difluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 57878710
tert-Butyl (3R)-1-(trifluoroacetyl)pyrrolidin-3-ylcarbamate
CID 59717697
tert-butyl N-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]carbamate
CID 72366839
tert-Butyl-(3R)-3-[(trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 86588261
tert-butyl N-[2-[[3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]carbamate
CID 118890984
(4,4-Difluoro-1-prop-2-enoylpyrrolidin-3-yl)carbamic acid
CID 146504224

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)carbamate (CID 146504244) is tert-butyl N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)carbamate is C=CC(=O)N1CC(NC(=O)OC(C)(C)C)C(F)(F)C1.
What is the InChIKey of tert-butyl N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)carbamate?
The InChIKey is BGVHWUBNFNOWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O3/c1-5-9(17)16-6-8(12(13,14)7-16)15-10(18)19-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,15,18).
What are the key properties of tert-butyl N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)carbamate?
tert-butyl N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)carbamate has a molecular weight of 276.28 g/mol, XLogP of 1.54, 2 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-enoylpyrrolidin-3-yl)carbamate is sourced from PubChem (CID 146504244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).