(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-[(3S)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide

C17H19FN2O3S — CID 7438539

IUPAC(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-[(3S)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide
SMILESO=C(N[C@H]1CCSC1=O)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1
InChIInChI=1S/C17H19FN2O3S/c18-13-3-1-11(2-4-13)5-7-20-10-12(9-15(20)21)16(22)19-14-6-8-24-17(14)23/h1-4,12,14H,5-10H2,(H,19,22)/t12-,14-/m0/s1
InChIKeyYCFOBXORKLGKJF-JSGCOSHPSA-N
MW350.42 g/mol
LogP1.37
Rot. Bonds5

About (3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-[(3S)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide

(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-[(3S)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide (PubChem CID 7438539) has the molecular formula C17H19FN2O3S and a molecular weight of 350.42 g/mol. Its IUPAC name is (3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-[(3S)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-[(3S)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide
PubChem CID7438539
Molecular FormulaC17H19FN2O3S
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Name(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-[(3S)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide
SMILESO=C(N[C@H]1CCSC1=O)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1
InChIInChI=1S/C17H19FN2O3S/c18-13-3-1-11(2-4-13)5-7-20-10-12(9-15(20)21)16(22)19-14-6-8-24-17(14)23/h1-4,12,14H,5-10H2,(H,19,22)/t12-,14-/m0/s1
InChIKeyYCFOBXORKLGKJF-JSGCOSHPSA-N
XLogP1.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 6497409
(3R)-N-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9373980
1-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 17081606
(3S)-1-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 9374348
(3S)-1-[2-(4-fluorophenyl)ethyl]-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9374389
(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 7337056
(3R)-1-[2-(4-fluorophenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9374070
(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9374483
(3S)-N-(4-ethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9374219
2-(4-fluorophenyl)-N-[(3R)-2-oxothiolan-3-yl]acetamide
CID 798537
(3S)-N-(4-fluorophenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 9100479
1-[2-(4-fluorophenyl)ethyl]-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 6497413

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-[(3S)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-[(3S)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide (CID 7438539) is (3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-[(3S)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-[(3S)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-[(3S)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide is O=C(N[C@H]1CCSC1=O)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1.
What is the InChIKey of (3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-[(3S)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide?
The InChIKey is YCFOBXORKLGKJF-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H19FN2O3S/c18-13-3-1-11(2-4-13)5-7-20-10-12(9-15(20)21)16(22)19-14-6-8-24-17(14)23/h1-4,12,14H,5-10H2,(H,19,22)/t12-,14-/m0/s1.
What are the key properties of (3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-[(3S)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide?
(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-[(3S)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-[(3S)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 7438539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).