methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate

C16H21NO5S — CID 102440617

IUPACmethyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1CC(C)=O
InChIInChI=1S/C16H21NO5S/c1-11-4-6-14(7-5-11)23(20,21)17-9-13(8-12(2)18)15(10-17)16(19)22-3/h4-7,13,15H,8-10H2,1-3H3/t13-,15+/m0/s1
InChIKeyPPPUWNZYMMRJSA-DZGCQCFKSA-N
MW339.41 g/mol
LogP1.38
Rot. Bonds5

About methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate

methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate (PubChem CID 102440617) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate
PubChem CID102440617
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Namemethyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1CC(C)=O
InChIInChI=1S/C16H21NO5S/c1-11-4-6-14(7-5-11)23(20,21)17-9-13(8-12(2)18)15(10-17)16(19)22-3/h4-7,13,15H,8-10H2,1-3H3/t13-,15+/m0/s1
InChIKeyPPPUWNZYMMRJSA-DZGCQCFKSA-N
XLogP1.38
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 122669633
[4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
CID 72829703
methyl (2R)-4-(4-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 171059500
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
CID 15525265
(3R,4S)-3-(1-chloroethenyl)-4-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11472530
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
dimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate
CID 135022396
methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 100922074
(3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 11336921

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate (CID 102440617) is methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1CC(C)=O.
What is the InChIKey of methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate?
The InChIKey is PPPUWNZYMMRJSA-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-11-4-6-14(7-5-11)23(20,21)17-9-13(8-12(2)18)15(10-17)16(19)22-3/h4-7,13,15H,8-10H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate?
methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate has a molecular weight of 339.41 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 102440617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).