methyl 2-[4-(2-fluoro-2-methylpropyl)-2-oxopyrrolidin-1-yl]butanoate

C13H22FNO3 — CID 58718599

IUPACmethyl 2-[4-(2-fluoro-2-methylpropyl)-2-oxopyrrolidin-1-yl]butanoate
SMILESCCC(C(=O)OC)N1CC(CC(C)(C)F)CC1=O
InChIInChI=1S/C13H22FNO3/c1-5-10(12(17)18-4)15-8-9(6-11(15)16)7-13(2,3)14/h9-10H,5-8H2,1-4H3
InChIKeyAMGUIFSZUXOLKF-UHFFFAOYSA-N
MW259.32 g/mol
LogP1.92
Rot. Bonds5

About methyl 2-[4-(2-fluoro-2-methylpropyl)-2-oxopyrrolidin-1-yl]butanoate

methyl 2-[4-(2-fluoro-2-methylpropyl)-2-oxopyrrolidin-1-yl]butanoate (PubChem CID 58718599) has the molecular formula C13H22FNO3 and a molecular weight of 259.32 g/mol. Its IUPAC name is methyl 2-[4-(2-fluoro-2-methylpropyl)-2-oxopyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[4-(2-fluoro-2-methylpropyl)-2-oxopyrrolidin-1-yl]butanoate
PubChem CID58718599
Molecular FormulaC13H22FNO3
Molecular Weight259.32 g/mol
Exact Mass259.16
IUPAC Namemethyl 2-[4-(2-fluoro-2-methylpropyl)-2-oxopyrrolidin-1-yl]butanoate
SMILESCCC(C(=O)OC)N1CC(CC(C)(C)F)CC1=O
InChIInChI=1S/C13H22FNO3/c1-5-10(12(17)18-4)15-8-9(6-11(15)16)7-13(2,3)14/h9-10H,5-8H2,1-4H3
InChIKeyAMGUIFSZUXOLKF-UHFFFAOYSA-N
XLogP1.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-3-[(2S)-2-fluorohexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 135055249
(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-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate
CID 58718588
Methyl 2-[4-(2,2-difluoropropyl)-2-oxopyrrolidin-1-yl]butanoate
CID 58718590
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
Unii-2EO3gfe2R9
CID 59650074
2-[4-(2-Fluoro-2-methylpropyl)-2-oxopyrrolidin-1-yl]butanoic acid
CID 70995658
Methyl 2-(2-oxo-4-propylpyrrolidin-1-yl)butanoate
CID 58718586

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-fluoro-2-methylpropyl)-2-oxopyrrolidin-1-yl]butanoate?
The IUPAC name of methyl 2-[4-(2-fluoro-2-methylpropyl)-2-oxopyrrolidin-1-yl]butanoate (CID 58718599) is methyl 2-[4-(2-fluoro-2-methylpropyl)-2-oxopyrrolidin-1-yl]butanoate.
What is the SMILES notation for methyl 2-[4-(2-fluoro-2-methylpropyl)-2-oxopyrrolidin-1-yl]butanoate?
The canonical SMILES for methyl 2-[4-(2-fluoro-2-methylpropyl)-2-oxopyrrolidin-1-yl]butanoate is CCC(C(=O)OC)N1CC(CC(C)(C)F)CC1=O.
What is the InChIKey of methyl 2-[4-(2-fluoro-2-methylpropyl)-2-oxopyrrolidin-1-yl]butanoate?
The InChIKey is AMGUIFSZUXOLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO3/c1-5-10(12(17)18-4)15-8-9(6-11(15)16)7-13(2,3)14/h9-10H,5-8H2,1-4H3.
What are the key properties of methyl 2-[4-(2-fluoro-2-methylpropyl)-2-oxopyrrolidin-1-yl]butanoate?
methyl 2-[4-(2-fluoro-2-methylpropyl)-2-oxopyrrolidin-1-yl]butanoate has a molecular weight of 259.32 g/mol, XLogP of 1.92, 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-fluoro-2-methylpropyl)-2-oxopyrrolidin-1-yl]butanoate is sourced from PubChem (CID 58718599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).