(2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate

C15H19NO3S — CID 84603123

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate
SMILESCSCc1ccc(C(=O)OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C15H19NO3S/c1-20-11-12-4-6-13(7-5-12)15(18)19-10-14(17)16-8-2-3-9-16/h4-7H,2-3,8-11H2,1H3
InChIKeyBMTGHGXDAFHSJS-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.33
Rot. Bonds5

About (2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate (PubChem CID 84603123) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate
PubChem CID84603123
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate
SMILESCSCc1ccc(C(=O)OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C15H19NO3S/c1-20-11-12-4-6-13(7-5-12)15(18)19-10-14(17)16-8-2-3-9-16/h4-7H,2-3,8-11H2,1H3
InChIKeyBMTGHGXDAFHSJS-UHFFFAOYSA-N
XLogP2.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate;propane
CID 145271189
(2-oxo-2-pyrrolidin-1-ylethyl) 4-fluorobenzoate
CID 2371316
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
[2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 23935201
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 2553612
(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734839
[2-(azetidin-1-yl)-2-oxoethyl] 4-methylbenzoate;butane
CID 145271247
4-(methylsulfanylmethyl)-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 86988977
[2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 134016562
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827
ethyl 4-[2-[4-(hydroxymethyl)benzoyl]oxyacetyl]piperazine-1-carboxylate
CID 7871826
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate (CID 84603123) is (2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate is CSCc1ccc(C(=O)OCC(=O)N2CCCC2)cc1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate?
The InChIKey is BMTGHGXDAFHSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-20-11-12-4-6-13(7-5-12)15(18)19-10-14(17)16-8-2-3-9-16/h4-7H,2-3,8-11H2,1H3.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate has a molecular weight of 293.39 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate is sourced from PubChem (CID 84603123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).