[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methylbutanoyl] (2S)-pyrrolidine-2-carboxylate

C18H22FNO4S — CID 88733649

IUPAC[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methylbutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(Cc1cccc(F)c1)C(C)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C18H22FNO4S/c1-11(17(22)24-18(23)15-7-4-8-20-15)16(25-12(2)21)10-13-5-3-6-14(19)9-13/h3,5-6,9,11,15-16,20H,4,7-8,10H2,1-2H3/t11?,15-,16?/m0/s1
InChIKeyIZINGMHFXIHKMP-AJQRCPHMSA-N
MW367.44 g/mol
LogP2.47
Rot. Bonds6

About [3-acetylsulfanyl-4-(3-fluorophenyl)-2-methylbutanoyl] (2S)-pyrrolidine-2-carboxylate

[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methylbutanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88733649) has the molecular formula C18H22FNO4S and a molecular weight of 367.44 g/mol. Its IUPAC name is [3-acetylsulfanyl-4-(3-fluorophenyl)-2-methylbutanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methylbutanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88733649
Molecular FormulaC18H22FNO4S
Molecular Weight367.44 g/mol
Exact Mass367.13
IUPAC Name[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methylbutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(Cc1cccc(F)c1)C(C)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C18H22FNO4S/c1-11(17(22)24-18(23)15-7-4-8-20-15)16(25-12(2)21)10-13-5-3-6-14(19)9-13/h3,5-6,9,11,15-16,20H,4,7-8,10H2,1-2H3/t11?,15-,16?/m0/s1
InChIKeyIZINGMHFXIHKMP-AJQRCPHMSA-N
XLogP2.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate
CID 88796054
1-(azepan-2-yl)-2-(3-fluorophenyl)ethanone
CID 116582471
(3-acetylsulfanyl-4-oxo-2,4-diphenylbutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88734281
(4-fluorophenyl)methyl (2S)-pyrrolidine-2-carboxylate
CID 94259086
[(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate
CID 88683377
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-pyrrolidin-2-ylmethanone
CID 119296749
[3-acetylsulfanyl-4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88782883
propan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate
CID 67419664
2-(3-fluorophenyl)-N-(piperidin-2-ylmethyl)-N-propan-2-ylacetamide
CID 106626682
N-[(1R)-1-(3-fluorophenyl)ethyl]azepane-2-carboxamide
CID 81365964
(3-methoxyphenyl)methyl (2R)-piperidine-2-carboxylate
CID 79034994

Frequently Asked Questions

What is the IUPAC name of [3-acetylsulfanyl-4-(3-fluorophenyl)-2-methylbutanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [3-acetylsulfanyl-4-(3-fluorophenyl)-2-methylbutanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88733649) is [3-acetylsulfanyl-4-(3-fluorophenyl)-2-methylbutanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [3-acetylsulfanyl-4-(3-fluorophenyl)-2-methylbutanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [3-acetylsulfanyl-4-(3-fluorophenyl)-2-methylbutanoyl] (2S)-pyrrolidine-2-carboxylate is CC(=O)SC(Cc1cccc(F)c1)C(C)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [3-acetylsulfanyl-4-(3-fluorophenyl)-2-methylbutanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is IZINGMHFXIHKMP-AJQRCPHMSA-N. The full InChI is InChI=1S/C18H22FNO4S/c1-11(17(22)24-18(23)15-7-4-8-20-15)16(25-12(2)21)10-13-5-3-6-14(19)9-13/h3,5-6,9,11,15-16,20H,4,7-8,10H2,1-2H3/t11?,15-,16?/m0/s1.
What are the key properties of [3-acetylsulfanyl-4-(3-fluorophenyl)-2-methylbutanoyl] (2S)-pyrrolidine-2-carboxylate?
[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methylbutanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 367.44 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetylsulfanyl-4-(3-fluorophenyl)-2-methylbutanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88733649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).