methyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate

C15H19NO3S — CID 43423145

IUPACmethyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cc(SC)ccc1C
InChIInChI=1S/C15H19NO3S/c1-10-6-7-11(20-3)9-12(10)14(17)16-8-4-5-13(16)15(18)19-2/h6-7,9,13H,4-5,8H2,1-3H3
InChIKeyUHPQQADOHBJCCB-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.49
Rot. Bonds3

About methyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate

methyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate (PubChem CID 43423145) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is methyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate
PubChem CID43423145
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Namemethyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cc(SC)ccc1C
InChIInChI=1S/C15H19NO3S/c1-10-6-7-11(20-3)9-12(10)14(17)16-8-4-5-13(16)15(18)19-2/h6-7,9,13H,4-5,8H2,1-3H3
InChIKeyUHPQQADOHBJCCB-UHFFFAOYSA-N
XLogP2.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate
CID 102705020
methyl 1-(2,5-difluorobenzoyl)pyrrolidine-2-carboxylate
CID 43410121
methyl 1-(5-amino-2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 103295910
(2S)-1-(2-chloro-5-methylsulfanylbenzoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 94061701
(2R)-1-(2-chloro-5-methylsulfanylbenzoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 94061700
methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 61060212
methyl 1-(5-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 51076036
(3-aminopiperidin-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119379154
methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43410178
methyl 1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280081
methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 43409915
methyl 1-(2-chlorobenzoyl)piperidine-2-carboxylate
CID 115280036

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate (CID 43423145) is methyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1cc(SC)ccc1C.
What is the InChIKey of methyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is UHPQQADOHBJCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10-6-7-11(20-3)9-12(10)14(17)16-8-4-5-13(16)15(18)19-2/h6-7,9,13H,4-5,8H2,1-3H3.
What are the key properties of methyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate?
methyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 43423145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).