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

C27H31F2NO4S — CID 90054389

IUPACmethyl 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
SMILESCOC(=O)c1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2/C=C/C(=O)[C@H](C)CCCc2ccccc2)s1
InChIInChI=1S/C27H31F2NO4S/c1-19(8-6-11-20-9-4-3-5-10-20)23(31)15-13-21-18-27(28,29)26(33)30(21)17-7-12-22-14-16-24(35-22)25(32)34-2/h3-5,9-10,13-16,19,21H,6-8,11-12,17-18H2,1-2H3/b15-13+/t19-,21+/m1/s1
InChIKeyFXKWNHSBZGVJKG-YLSPUVKMSA-N
MW503.61 g/mol
LogP5.49
Rot. Bonds12

About 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

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 (PubChem CID 90054389) has the molecular formula C27H31F2NO4S and a molecular weight of 503.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID90054389
Molecular FormulaC27H31F2NO4S
Molecular Weight503.61 g/mol
Exact Mass503.19
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2/C=C/C(=O)[C@H](C)CCCc2ccccc2)s1
InChIInChI=1S/C27H31F2NO4S/c1-19(8-6-11-20-9-4-3-5-10-20)23(31)15-13-21-18-27(28,29)26(33)30(21)17-7-12-22-14-16-24(35-22)25(32)34-2/h3-5,9-10,13-16,19,21H,6-8,11-12,17-18H2,1-2H3/b15-13+/t19-,21+/m1/s1
InChIKeyFXKWNHSBZGVJKG-YLSPUVKMSA-N
XLogP5.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2/C=C/C(=O)[C@H](C)CCCc2ccccc2)s1.
What is the InChIKey of 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?
The InChIKey is FXKWNHSBZGVJKG-YLSPUVKMSA-N. The full InChI is InChI=1S/C27H31F2NO4S/c1-19(8-6-11-20-9-4-3-5-10-20)23(31)15-13-21-18-27(28,29)26(33)30(21)17-7-12-22-14-16-24(35-22)25(32)34-2/h3-5,9-10,13-16,19,21H,6-8,11-12,17-18H2,1-2H3/b15-13+/t19-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 503.61 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 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,4R)-4-methyl-3-oxo-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 90054389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).