(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

C12H12NO3S- — CID 2433248

IUPAC(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCSc1cccc(N2C[C@@H](C(=O)[O-])CC2=O)c1
InChIInChI=1S/C12H13NO3S/c1-17-10-4-2-3-9(6-10)13-7-8(12(15)16)5-11(13)14/h2-4,6,8H,5,7H2,1H3,(H,15,16)/p-1/t8-/m0/s1
InChIKeyNHDHIMKQGYJLII-QMMMGPOBSA-M
MW250.30 g/mol
LogP0.51
Rot. Bonds3

About (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 2433248) has the molecular formula C12H12NO3S- and a molecular weight of 250.30 g/mol. Its IUPAC name is (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID2433248
Molecular FormulaC12H12NO3S-
Molecular Weight250.30 g/mol
Exact Mass250.05
IUPAC Name(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCSc1cccc(N2C[C@@H](C(=O)[O-])CC2=O)c1
InChIInChI=1S/C12H13NO3S/c1-17-10-4-2-3-9(6-10)13-7-8(12(15)16)5-11(13)14/h2-4,6,8H,5,7H2,1H3,(H,15,16)/p-1/t8-/m0/s1
InChIKeyNHDHIMKQGYJLII-QMMMGPOBSA-M
XLogP0.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6945519
(3R)-N-methyl-1-(3-methylsulfanylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 34319195
[(1R)-1-cyanoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892028
(3R)-1-(3-acetamidophenyl)-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 92727068
(4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 34365838
(3R)-N-[(1R,2R)-2-methylcyclohexyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51672365
(4R)-4-(2,3-dihydroindole-1-carbonyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 26290450
(3R)-N-[(1S,2R)-2-methylcyclohexyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51672364
phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892342
N-[(4-fluorophenyl)methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17433547
(3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 6926305
4-[3-(methylamino)piperidine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 119490119

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 2433248) is (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is CSc1cccc(N2C[C@@H](C(=O)[O-])CC2=O)c1.
What is the InChIKey of (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NHDHIMKQGYJLII-QMMMGPOBSA-M. The full InChI is InChI=1S/C12H13NO3S/c1-17-10-4-2-3-9(6-10)13-7-8(12(15)16)5-11(13)14/h2-4,6,8H,5,7H2,1H3,(H,15,16)/p-1/t8-/m0/s1.
What are the key properties of (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2433248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).