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

C14H22FNO3 — CID 66725988

IUPAC2-methylpropyl 2-[4-(2-fluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
SMILESCCC(C(=O)OCC(C)C)N1CC(C=CF)CC1=O
InChIInChI=1S/C14H22FNO3/c1-4-12(14(18)19-9-10(2)3)16-8-11(5-6-15)7-13(16)17/h5-6,10-12H,4,7-9H2,1-3H3
InChIKeyRXCOTOXIMDINMP-UHFFFAOYSA-N
MW271.33 g/mol
LogP2.30
Rot. Bonds6

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

2-methylpropyl 2-[4-(2-fluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate (PubChem CID 66725988) has the molecular formula C14H22FNO3 and a molecular weight of 271.33 g/mol. Its IUPAC name is 2-methylpropyl 2-[4-(2-fluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[4-(2-fluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
PubChem CID66725988
Molecular FormulaC14H22FNO3
Molecular Weight271.33 g/mol
Exact Mass271.16
IUPAC Name2-methylpropyl 2-[4-(2-fluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
SMILESCCC(C(=O)OCC(C)C)N1CC(C=CF)CC1=O
InChIInChI=1S/C14H22FNO3/c1-4-12(14(18)19-9-10(2)3)16-8-11(5-6-15)7-13(16)17/h5-6,10-12H,4,7-9H2,1-3H3
InChIKeyRXCOTOXIMDINMP-UHFFFAOYSA-N
XLogP2.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-4-isopropyl-3-(4-pentenoyl)-oxazolidin-2-one
CID 11820460
Tert-butyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
CID 23531087
2-methylpropyl (2S)-2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
CID 57478732
methyl (2S)-2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
CID 58019131
methyl (2R)-2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
CID 58019138
Methyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
CID 58718600
Ethyl 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
CID 58718601
tert-butyl (2S)-2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
CID 60115264
2-methylpropyl 2-[4-[(Z)-2-fluoroethenyl]-2-oxopyrrolidin-1-yl]butanoate
CID 66725987
2-[4-(2-Fluoroethenyl)-2-oxopyrrolidin-1-yl]butanoic acid
CID 73885101
2-[(S)-4-(2,2-difluoro-vinyl)-2-oxo-pyrrolidin-1-yl]-butyric Acid Methyl Ester
CID 86637444
2-[4-[(Z)-2-fluoroethenyl]-2-oxopyrrolidin-1-yl]butanoic acid
CID 140456266

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[4-(2-fluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate?
The IUPAC name of 2-methylpropyl 2-[4-(2-fluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate (CID 66725988) is 2-methylpropyl 2-[4-(2-fluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate.
What is the SMILES notation for 2-methylpropyl 2-[4-(2-fluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate?
The canonical SMILES for 2-methylpropyl 2-[4-(2-fluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate is CCC(C(=O)OCC(C)C)N1CC(C=CF)CC1=O.
What is the InChIKey of 2-methylpropyl 2-[4-(2-fluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate?
The InChIKey is RXCOTOXIMDINMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO3/c1-4-12(14(18)19-9-10(2)3)16-8-11(5-6-15)7-13(16)17/h5-6,10-12H,4,7-9H2,1-3H3.
What are the key properties of 2-methylpropyl 2-[4-(2-fluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate?
2-methylpropyl 2-[4-(2-fluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate has a molecular weight of 271.33 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[4-(2-fluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate is sourced from PubChem (CID 66725988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).