methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate

C15H17NO4S — CID 2437160

IUPACmethyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
SMILESCOC(=O)CCS[C@H]1CC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C15H17NO4S/c1-10-3-5-11(6-4-10)16-13(17)9-12(15(16)19)21-8-7-14(18)20-2/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1
InChIKeySMLQFNBAIXMNIK-LBPRGKRZSA-N
MW307.37 g/mol
LogP1.92
Rot. Bonds5

About methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate

methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate (PubChem CID 2437160) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
PubChem CID2437160
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Namemethyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
SMILESCOC(=O)CCS[C@H]1CC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C15H17NO4S/c1-10-3-5-11(6-4-10)16-13(17)9-12(15(16)19)21-8-7-14(18)20-2/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1
InChIKeySMLQFNBAIXMNIK-LBPRGKRZSA-N
XLogP1.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 3453894
N-(3-methoxyphenyl)-3-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 2982376
N-(3-methoxyphenyl)-3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 7371917
3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7366811
N-(2-fluorophenyl)-3-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 2235715
3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 51562434
N-(4-methylphenyl)-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2146860
(2R)-2-acetamido-3-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404725
3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 2888961
(3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 875245
3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate
CID 6925384
ethyl 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568637

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate (CID 2437160) is methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate is COC(=O)CCS[C@H]1CC(=O)N(c2ccc(C)cc2)C1=O.
What is the InChIKey of methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate?
The InChIKey is SMLQFNBAIXMNIK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-10-3-5-11(6-4-10)16-13(17)9-12(15(16)19)21-8-7-14(18)20-2/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate?
methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate has a molecular weight of 307.37 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate is sourced from PubChem (CID 2437160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).