methyl 5-[(Z)-3-(3,3-difluoro-2-oxopyrrolidin-1-yl)prop-1-enyl]thiophene-2-carboxylate

C13H13F2NO3S — CID 129208365

IUPACmethyl 5-[(Z)-3-(3,3-difluoro-2-oxopyrrolidin-1-yl)prop-1-enyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C\CN2CCC(F)(F)C2=O)s1
InChIInChI=1S/C13H13F2NO3S/c1-19-11(17)10-5-4-9(20-10)3-2-7-16-8-6-13(14,15)12(16)18/h2-5H,6-8H2,1H3/b3-2-
InChIKeySMKAELVGASOCFV-IHWYPQMZSA-N
MW301.31 g/mol
LogP2.42
Rot. Bonds4

About methyl 5-[(Z)-3-(3,3-difluoro-2-oxopyrrolidin-1-yl)prop-1-enyl]thiophene-2-carboxylate

methyl 5-[(Z)-3-(3,3-difluoro-2-oxopyrrolidin-1-yl)prop-1-enyl]thiophene-2-carboxylate (PubChem CID 129208365) has the molecular formula C13H13F2NO3S and a molecular weight of 301.31 g/mol. Its IUPAC name is methyl 5-[(Z)-3-(3,3-difluoro-2-oxopyrrolidin-1-yl)prop-1-enyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(Z)-3-(3,3-difluoro-2-oxopyrrolidin-1-yl)prop-1-enyl]thiophene-2-carboxylate
PubChem CID129208365
Molecular FormulaC13H13F2NO3S
Molecular Weight301.31 g/mol
Exact Mass301.06
IUPAC Namemethyl 5-[(Z)-3-(3,3-difluoro-2-oxopyrrolidin-1-yl)prop-1-enyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C\CN2CCC(F)(F)C2=O)s1
InChIInChI=1S/C13H13F2NO3S/c1-19-11(17)10-5-4-9(20-10)3-2-7-16-8-6-13(14,15)12(16)18/h2-5H,6-8H2,1H3/b3-2-
InChIKeySMKAELVGASOCFV-IHWYPQMZSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(Z)-3-(3,3-difluoro-2-oxopyrrolidin-1-yl)prop-1-enyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[(Z)-3-(3,3-difluoro-2-oxopyrrolidin-1-yl)prop-1-enyl]thiophene-2-carboxylate (CID 129208365) is methyl 5-[(Z)-3-(3,3-difluoro-2-oxopyrrolidin-1-yl)prop-1-enyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(Z)-3-(3,3-difluoro-2-oxopyrrolidin-1-yl)prop-1-enyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(Z)-3-(3,3-difluoro-2-oxopyrrolidin-1-yl)prop-1-enyl]thiophene-2-carboxylate is COC(=O)c1ccc(/C=C\CN2CCC(F)(F)C2=O)s1.
What is the InChIKey of methyl 5-[(Z)-3-(3,3-difluoro-2-oxopyrrolidin-1-yl)prop-1-enyl]thiophene-2-carboxylate?
The InChIKey is SMKAELVGASOCFV-IHWYPQMZSA-N. The full InChI is InChI=1S/C13H13F2NO3S/c1-19-11(17)10-5-4-9(20-10)3-2-7-16-8-6-13(14,15)12(16)18/h2-5H,6-8H2,1H3/b3-2-.
What are the key properties of methyl 5-[(Z)-3-(3,3-difluoro-2-oxopyrrolidin-1-yl)prop-1-enyl]thiophene-2-carboxylate?
methyl 5-[(Z)-3-(3,3-difluoro-2-oxopyrrolidin-1-yl)prop-1-enyl]thiophene-2-carboxylate has a molecular weight of 301.31 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(Z)-3-(3,3-difluoro-2-oxopyrrolidin-1-yl)prop-1-enyl]thiophene-2-carboxylate is sourced from PubChem (CID 129208365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).