methyl 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoate

C9H13F2NO3 — CID 116991736

IUPACmethyl 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C9H13F2NO3/c1-15-8(14)3-2-7(13)12-5-4-9(10,11)6-12/h2-6H2,1H3
InChIKeyYENVJXHOUUZCPG-UHFFFAOYSA-N
MW221.20 g/mol
LogP0.81
Rot. Bonds3

About methyl 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoate

methyl 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoate (PubChem CID 116991736) has the molecular formula C9H13F2NO3 and a molecular weight of 221.20 g/mol. Its IUPAC name is methyl 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoate
PubChem CID116991736
Molecular FormulaC9H13F2NO3
Molecular Weight221.20 g/mol
Exact Mass221.09
IUPAC Namemethyl 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C9H13F2NO3/c1-15-8(14)3-2-7(13)12-5-4-9(10,11)6-12/h2-6H2,1H3
InChIKeyYENVJXHOUUZCPG-UHFFFAOYSA-N
XLogP0.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 4-(methyl[4-(1-pyrrolidinyl)-2-butynyl]amino)-4-oxobutanoate
CID 550731
1-Methyl-5-(trifluoromethoxy)pyrrolidin-2-one
CID 67257951
Methyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate
CID 84581441
Methyl 5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate
CID 112727125
4-(3,3-Difluoropyrrolidin-1-yl)-4-oxobutanoic acid
CID 116991710
2,2,3,3-Tetrafluoro-4-oxo-4-(2-oxopyrrolidin-1-yl)butanoate
CID 164746304
Methyl 5-oxo-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate
CID 165389407
Methyl 1-(3-fluoropropyl)-5-oxopyrrolidine-3-carboxylate
CID 175309051
Methyl 4-[methyl(3,3,3-trifluoropropanoyl)amino]butanoate
CID 55028937
Ethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
CID 60778332
Ethyl 4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate
CID 60778537
Ethyl 4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobutanoate
CID 61381384

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoate (CID 116991736) is methyl 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoate is COC(=O)CCC(=O)N1CCC(F)(F)C1.
What is the InChIKey of methyl 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoate?
The InChIKey is YENVJXHOUUZCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO3/c1-15-8(14)3-2-7(13)12-5-4-9(10,11)6-12/h2-6H2,1H3.
What are the key properties of methyl 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoate?
methyl 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoate has a molecular weight of 221.20 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 116991736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).