tert-butyl 2-[(E)-2-bromoethenyl]-4,4-difluoropyrrolidine-1-carboxylate

C11H16BrF2NO2 — CID 165471052

IUPACtert-butyl 2-[(E)-2-bromoethenyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1/C=C/Br
InChIInChI=1S/C11H16BrF2NO2/c1-10(2,3)17-9(16)15-7-11(13,14)6-8(15)4-5-12/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeyYQEWKFGTCZOKSP-SNAWJCMRSA-N
MW312.15 g/mol
LogP3.54
Rot. Bonds1

About tert-butyl 2-[(E)-2-bromoethenyl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl 2-[(E)-2-bromoethenyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 165471052) has the molecular formula C11H16BrF2NO2 and a molecular weight of 312.15 g/mol. Its IUPAC name is tert-butyl 2-[(E)-2-bromoethenyl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-2-bromoethenyl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID165471052
Molecular FormulaC11H16BrF2NO2
Molecular Weight312.15 g/mol
Exact Mass311.03
IUPAC Nametert-butyl 2-[(E)-2-bromoethenyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1/C=C/Br
InChIInChI=1S/C11H16BrF2NO2/c1-10(2,3)17-9(16)15-7-11(13,14)6-8(15)4-5-12/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeyYQEWKFGTCZOKSP-SNAWJCMRSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58395160
tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid
CID 145420609
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 74349844
tert-butyl (2S)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 165431148
tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 177223139
tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 163224641
2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 163321538
tert-butyl (2S)-4,4-dichloro-2-formylpyrrolidine-1-carboxylate
CID 141300395
tert-butyl (2R)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 118102925
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
tert-butyl 2-tert-butyl-5,5-difluoropiperidine-1-carboxylate
CID 168743098

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-2-bromoethenyl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-2-bromoethenyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 165471052) is tert-butyl 2-[(E)-2-bromoethenyl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-2-bromoethenyl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-2-bromoethenyl]-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC1/C=C/Br.
What is the InChIKey of tert-butyl 2-[(E)-2-bromoethenyl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is YQEWKFGTCZOKSP-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H16BrF2NO2/c1-10(2,3)17-9(16)15-7-11(13,14)6-8(15)4-5-12/h4-5,8H,6-7H2,1-3H3/b5-4+.
What are the key properties of tert-butyl 2-[(E)-2-bromoethenyl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl 2-[(E)-2-bromoethenyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 312.15 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-2-bromoethenyl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 165471052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).