(5-oxopyrrolidin-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate

C14H17NO3S — CID 78844119

IUPAC(5-oxopyrrolidin-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate
SMILESCSc1ccc(C)c(C(=O)OCC2CCC(=O)N2)c1
InChIInChI=1S/C14H17NO3S/c1-9-3-5-11(19-2)7-12(9)14(17)18-8-10-4-6-13(16)15-10/h3,5,7,10H,4,6,8H2,1-2H3,(H,15,16)
InChIKeyFZZQUNBSYZCBHD-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.15
Rot. Bonds4

About (5-oxopyrrolidin-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate

(5-oxopyrrolidin-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate (PubChem CID 78844119) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (5-oxopyrrolidin-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name(5-oxopyrrolidin-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate
PubChem CID78844119
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(5-oxopyrrolidin-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate
SMILESCSc1ccc(C)c(C(=O)OCC2CCC(=O)N2)c1
InChIInChI=1S/C14H17NO3S/c1-9-3-5-11(19-2)7-12(9)14(17)18-8-10-4-6-13(16)15-10/h3,5,7,10H,4,6,8H2,1-2H3,(H,15,16)
InChIKeyFZZQUNBSYZCBHD-UHFFFAOYSA-N
XLogP2.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-oxopyrrolidin-2-yl)methyl 3-bromo-4-methylbenzoate
CID 71982580
2-methyl-5-[(5-oxopyrrolidin-2-yl)methylsulfanyl]benzoic acid
CID 107529025
(5-oxopyrrolidin-2-yl)methyl 3-fluoro-5-methylbenzoate
CID 75494429
N-(2-methyl-5-methylsulfanylphenyl)-3-(5-oxopyrrolidin-2-yl)propanamide
CID 138044856
propan-2-yl 2-methyl-5-methylsulfanylbenzoate
CID 112724210
(5-oxopyrrolidin-2-yl)methyl 3-tert-butyl-1-phenylpyrazole-4-carboxylate
CID 71853314
N-(2-methoxyethoxy)-2-methyl-5-methylsulfanylbenzamide
CID 79676305
tert-butyl [(2S)-5-oxopyrrolidin-2-yl]methyl carbonate
CID 11148606
(2-methylcyclopropyl)methyl 5-fluoro-2-methylbenzoate
CID 86889999
(5-oxopyrrolidin-2-yl)methyl 1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylate
CID 86782692
4-methylsulfanyl-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 91792844
5-[(4-amino-2-methylphenoxy)methyl]pyrrolidin-2-one
CID 107530708

Frequently Asked Questions

What is the IUPAC name of (5-oxopyrrolidin-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate?
The IUPAC name of (5-oxopyrrolidin-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate (CID 78844119) is (5-oxopyrrolidin-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate.
What is the SMILES notation for (5-oxopyrrolidin-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate?
The canonical SMILES for (5-oxopyrrolidin-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate is CSc1ccc(C)c(C(=O)OCC2CCC(=O)N2)c1.
What is the InChIKey of (5-oxopyrrolidin-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate?
The InChIKey is FZZQUNBSYZCBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9-3-5-11(19-2)7-12(9)14(17)18-8-10-4-6-13(16)15-10/h3,5,7,10H,4,6,8H2,1-2H3,(H,15,16).
What are the key properties of (5-oxopyrrolidin-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate?
(5-oxopyrrolidin-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate has a molecular weight of 279.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxopyrrolidin-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate is sourced from PubChem (CID 78844119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).