tert-butyl 4,4-difluoro-2-(3-methoxyoxiran-2-yl)-2-methylpyrrolidine-1-carboxylate

C13H21F2NO4 — CID 134571057

IUPACtert-butyl 4,4-difluoro-2-(3-methoxyoxiran-2-yl)-2-methylpyrrolidine-1-carboxylate
SMILESCOC1OC1C1(C)CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21F2NO4/c1-11(2,3)20-10(17)16-7-13(14,15)6-12(16,4)8-9(18-5)19-8/h8-9H,6-7H2,1-5H3
InChIKeyRTYOAXTXELXJDR-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.39
Rot. Bonds2

About tert-butyl 4,4-difluoro-2-(3-methoxyoxiran-2-yl)-2-methylpyrrolidine-1-carboxylate

tert-butyl 4,4-difluoro-2-(3-methoxyoxiran-2-yl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 134571057) has the molecular formula C13H21F2NO4 and a molecular weight of 293.31 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-2-(3-methoxyoxiran-2-yl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-2-(3-methoxyoxiran-2-yl)-2-methylpyrrolidine-1-carboxylate
PubChem CID134571057
Molecular FormulaC13H21F2NO4
Molecular Weight293.31 g/mol
Exact Mass293.14
IUPAC Nametert-butyl 4,4-difluoro-2-(3-methoxyoxiran-2-yl)-2-methylpyrrolidine-1-carboxylate
SMILESCOC1OC1C1(C)CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21F2NO4/c1-11(2,3)20-10(17)16-7-13(14,15)6-12(16,4)8-9(18-5)19-8/h8-9H,6-7H2,1-5H3
InChIKeyRTYOAXTXELXJDR-UHFFFAOYSA-N
XLogP2.39
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4,4-difluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 118992770
tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate
CID 146077061
1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate
CID 162723963
tert-butyl 2-cyclopropyl-2,5,5-trimethylpiperazine-1-carboxylate
CID 90013519
tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 174039842
1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate
CID 123694667
4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 118238044
tert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate
CID 130676124
ditert-butyl 4,4,6,6-tetramethyldiazepane-1,2-dicarboxylate
CID 143288061
tert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate
CID 155291112
(3R)-3,5,5-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 124556147
tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 178200336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-2-(3-methoxyoxiran-2-yl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-2-(3-methoxyoxiran-2-yl)-2-methylpyrrolidine-1-carboxylate (CID 134571057) is tert-butyl 4,4-difluoro-2-(3-methoxyoxiran-2-yl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-2-(3-methoxyoxiran-2-yl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-2-(3-methoxyoxiran-2-yl)-2-methylpyrrolidine-1-carboxylate is COC1OC1C1(C)CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4,4-difluoro-2-(3-methoxyoxiran-2-yl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is RTYOAXTXELXJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO4/c1-11(2,3)20-10(17)16-7-13(14,15)6-12(16,4)8-9(18-5)19-8/h8-9H,6-7H2,1-5H3.
What are the key properties of tert-butyl 4,4-difluoro-2-(3-methoxyoxiran-2-yl)-2-methylpyrrolidine-1-carboxylate?
tert-butyl 4,4-difluoro-2-(3-methoxyoxiran-2-yl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 293.31 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-2-(3-methoxyoxiran-2-yl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134571057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).