methyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate

C12H19F2NO3 — CID 58718590

IUPACmethyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate
SMILESCCC(C(=O)OC)N1CC(CC(C)(F)F)CC1=O
InChIInChI=1S/C12H19F2NO3/c1-4-9(11(17)18-3)15-7-8(5-10(15)16)6-12(2,13)14/h8-9H,4-7H2,1-3H3
InChIKeyLJTYNXUOCXLNRJ-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.83
Rot. Bonds5

About methyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate

methyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate (PubChem CID 58718590) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is methyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate
PubChem CID58718590
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Namemethyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate
SMILESCCC(C(=O)OC)N1CC(CC(C)(F)F)CC1=O
InChIInChI=1S/C12H19F2NO3/c1-4-9(11(17)18-3)15-7-8(5-10(15)16)6-12(2,13)14/h8-9H,4-7H2,1-3H3
InChIKeyLJTYNXUOCXLNRJ-UHFFFAOYSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-cis-trifluoromethylproline N-acetyl methyl ester
CID 132561679
(4S)-3-[(2S)-2-(difluoromethyl)hexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 135070675
(s)-Methyl 2-(3-butyl-2-oxopyrrolidin-1-yl)acetate
CID 58813108
Brivaracetam Impurity 87
CID 59650079
Ethyl 2-[2-methyl-5-oxo-2-(trifluoromethyl)pyrrolidin-1-yl]acetate
CID 15766758
Ethyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate
CID 58718588
Ethyl 2-[4-(2-fluoro-2-methylpropyl)-2-oxopyrrolidin-1-yl]butanoate
CID 58718592
Methyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate
CID 58718594
Ethyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate
CID 58718597
Methyl 2-[4-(2-fluoro-2-methylpropyl)-2-oxopyrrolidin-1-yl]butanoate
CID 58718599
(2S)-2-[(4S)-4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]-N,N-bis(2-methoxyethyl)butanamide
CID 59075106
Unii-2EO3gfe2R9
CID 59650074

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate?
The IUPAC name of methyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate (CID 58718590) is methyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate.
What is the SMILES notation for methyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate?
The canonical SMILES for methyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate is CCC(C(=O)OC)N1CC(CC(C)(F)F)CC1=O.
What is the InChIKey of methyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate?
The InChIKey is LJTYNXUOCXLNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-4-9(11(17)18-3)15-7-8(5-10(15)16)6-12(2,13)14/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate?
methyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate has a molecular weight of 263.28 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate is sourced from PubChem (CID 58718590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).