2-methylpropyl (2S)-2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate

C14H21F2NO3 — CID 57478732

IUPAC2-methylpropyl (2S)-2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
SMILESCC[C@@H](C(=O)OCC(C)C)N1CC(C=C(F)F)CC1=O
InChIInChI=1S/C14H21F2NO3/c1-4-11(14(19)20-8-9(2)3)17-7-10(5-12(15)16)6-13(17)18/h5,9-11H,4,6-8H2,1-3H3/t10?,11-/m0/s1
InChIKeyZVSPHHHUJNOAGB-DTIOYNMSSA-N
MW289.32 g/mol
LogP2.59
Rot. Bonds6

About 2-methylpropyl (2S)-2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate

2-methylpropyl (2S)-2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate (PubChem CID 57478732) has the molecular formula C14H21F2NO3 and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
PubChem CID57478732
Molecular FormulaC14H21F2NO3
Molecular Weight289.32 g/mol
Exact Mass289.15
IUPAC Name2-methylpropyl (2S)-2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate
SMILESCC[C@@H](C(=O)OCC(C)C)N1CC(C=C(F)F)CC1=O
InChIInChI=1S/C14H21F2NO3/c1-4-11(14(19)20-8-9(2)3)17-7-10(5-12(15)16)6-13(17)18/h5,9-11H,4,6-8H2,1-3H3/t10?,11-/m0/s1
InChIKeyZVSPHHHUJNOAGB-DTIOYNMSSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate?
The IUPAC name of 2-methylpropyl (2S)-2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate (CID 57478732) is 2-methylpropyl (2S)-2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate.
What is the SMILES notation for 2-methylpropyl (2S)-2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate?
The canonical SMILES for 2-methylpropyl (2S)-2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate is CC[C@@H](C(=O)OCC(C)C)N1CC(C=C(F)F)CC1=O.
What is the InChIKey of 2-methylpropyl (2S)-2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate?
The InChIKey is ZVSPHHHUJNOAGB-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H21F2NO3/c1-4-11(14(19)20-8-9(2)3)17-7-10(5-12(15)16)6-13(17)18/h5,9-11H,4,6-8H2,1-3H3/t10?,11-/m0/s1.
What are the key properties of 2-methylpropyl (2S)-2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate?
2-methylpropyl (2S)-2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate has a molecular weight of 289.32 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoate is sourced from PubChem (CID 57478732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).