methyl 5-[3-(3,3-difluoro-5-formyl-2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxylate

C14H15F2NO4S — CID 118160376

IUPACmethyl 5-[3-(3,3-difluoro-5-formyl-2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN2C(=O)C(F)(F)CC2C=O)s1
InChIInChI=1S/C14H15F2NO4S/c1-21-12(19)11-5-4-10(22-11)3-2-6-17-9(8-18)7-14(15,16)13(17)20/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyMWQMGGIEQKDMFH-UHFFFAOYSA-N
MW331.34 g/mol
LogP1.90
Rot. Bonds6

About methyl 5-[3-(3,3-difluoro-5-formyl-2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxylate

methyl 5-[3-(3,3-difluoro-5-formyl-2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxylate (PubChem CID 118160376) has the molecular formula C14H15F2NO4S and a molecular weight of 331.34 g/mol. Its IUPAC name is methyl 5-[3-(3,3-difluoro-5-formyl-2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(3,3-difluoro-5-formyl-2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxylate
PubChem CID118160376
Molecular FormulaC14H15F2NO4S
Molecular Weight331.34 g/mol
Exact Mass331.07
IUPAC Namemethyl 5-[3-(3,3-difluoro-5-formyl-2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN2C(=O)C(F)(F)CC2C=O)s1
InChIInChI=1S/C14H15F2NO4S/c1-21-12(19)11-5-4-10(22-11)3-2-6-17-9(8-18)7-14(15,16)13(17)20/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyMWQMGGIEQKDMFH-UHFFFAOYSA-N
XLogP1.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 90054491
methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118160350
methyl 5-[3-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 90054404
methyl 5-[3-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 87714474
methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4R)-4-methyl-3-oxo-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 90054389
methyl 5-[3-[3,3-difluoro-5-[(E)-4-methyl-3-oxo-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118160178
methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 90054486
methyl 5-[3-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118160145
methyl 5-[3-[(5R)-3,3-difluoro-5-[(4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 154150948
methyl 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118160143
methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,4S)-3-hydroxy-4-methyl-1-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 129185040
methyl 5-[3-[3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118160386

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(3,3-difluoro-5-formyl-2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-(3,3-difluoro-5-formyl-2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxylate (CID 118160376) is methyl 5-[3-(3,3-difluoro-5-formyl-2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-(3,3-difluoro-5-formyl-2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-(3,3-difluoro-5-formyl-2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCCN2C(=O)C(F)(F)CC2C=O)s1.
What is the InChIKey of methyl 5-[3-(3,3-difluoro-5-formyl-2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxylate?
The InChIKey is MWQMGGIEQKDMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4S/c1-21-12(19)11-5-4-10(22-11)3-2-6-17-9(8-18)7-14(15,16)13(17)20/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of methyl 5-[3-(3,3-difluoro-5-formyl-2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxylate?
methyl 5-[3-(3,3-difluoro-5-formyl-2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxylate has a molecular weight of 331.34 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(3,3-difluoro-5-formyl-2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxylate is sourced from PubChem (CID 118160376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).