methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

C21H29F2NO4S — CID 72948661

IUPACmethyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCCCCC[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)OC)s1
InChIInChI=1S/C21H29F2NO4S/c1-3-4-5-7-16(25)10-9-15-14-21(22,23)20(27)24(15)13-6-8-17-11-12-18(29-17)19(26)28-2/h9-12,15-16,25H,3-8,13-14H2,1-2H3/b10-9+/t15-,16-/m0/s1
InChIKeyJETIPLMXLYZJNV-IGXNXKSNSA-N
MW429.53 g/mol
LogP4.20
Rot. Bonds11

About methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (PubChem CID 72948661) has the molecular formula C21H29F2NO4S and a molecular weight of 429.53 g/mol. Its IUPAC name is methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
PubChem CID72948661
Molecular FormulaC21H29F2NO4S
Molecular Weight429.53 g/mol
Exact Mass429.18
IUPAC Namemethyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCCCCC[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)OC)s1
InChIInChI=1S/C21H29F2NO4S/c1-3-4-5-7-16(25)10-9-15-14-21(22,23)20(27)24(15)13-6-8-17-11-12-18(29-17)19(26)28-2/h9-12,15-16,25H,3-8,13-14H2,1-2H3/b10-9+/t15-,16-/m0/s1
InChIKeyJETIPLMXLYZJNV-IGXNXKSNSA-N
XLogP4.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (CID 72948661) is methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is CCCCC[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)OC)s1.
What is the InChIKey of methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The InChIKey is JETIPLMXLYZJNV-IGXNXKSNSA-N. The full InChI is InChI=1S/C21H29F2NO4S/c1-3-4-5-7-16(25)10-9-15-14-21(22,23)20(27)24(15)13-6-8-17-11-12-18(29-17)19(26)28-2/h9-12,15-16,25H,3-8,13-14H2,1-2H3/b10-9+/t15-,16-/m0/s1.
What are the key properties of methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate has a molecular weight of 429.53 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 72948661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).