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

C18H23NO7S — CID 177452495

IUPACmethyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-(2-oxoethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C[C@H]1[C@@H](CC=O)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)OC
InChIInChI=1S/C18H23NO7S/c1-12-4-6-14(7-5-12)27(23,24)19-11-13(8-9-20)15(10-16(21)25-2)17(19)18(22)26-3/h4-7,9,13,15,17H,8,10-11H2,1-3H3/t13-,15-,17-/m0/s1
InChIKeyUJGKGJXFCWZMHI-QRTARXTBSA-N
MW397.45 g/mol
LogP0.93
Rot. Bonds7

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

methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-(2-oxoethyl)pyrrolidine-2-carboxylate (PubChem CID 177452495) has the molecular formula C18H23NO7S and a molecular weight of 397.45 g/mol. Its IUPAC name is methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-(2-oxoethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-(2-oxoethyl)pyrrolidine-2-carboxylate
PubChem CID177452495
Molecular FormulaC18H23NO7S
Molecular Weight397.45 g/mol
Exact Mass397.12
IUPAC Namemethyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-(2-oxoethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C[C@H]1[C@@H](CC=O)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)OC
InChIInChI=1S/C18H23NO7S/c1-12-4-6-14(7-5-12)27(23,24)19-11-13(8-9-20)15(10-16(21)25-2)17(19)18(22)26-3/h4-7,9,13,15,17H,8,10-11H2,1-3H3/t13-,15-,17-/m0/s1
InChIKeyUJGKGJXFCWZMHI-QRTARXTBSA-N
XLogP0.93
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
CID 15525265
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 101233883
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752
methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate
CID 102440617
methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 122669633
methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate
CID 101353972

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-(2-oxoethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-(2-oxoethyl)pyrrolidine-2-carboxylate (CID 177452495) is methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-(2-oxoethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-(2-oxoethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-(2-oxoethyl)pyrrolidine-2-carboxylate is COC(=O)C[C@H]1[C@@H](CC=O)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-(2-oxoethyl)pyrrolidine-2-carboxylate?
The InChIKey is UJGKGJXFCWZMHI-QRTARXTBSA-N. The full InChI is InChI=1S/C18H23NO7S/c1-12-4-6-14(7-5-12)27(23,24)19-11-13(8-9-20)15(10-16(21)25-2)17(19)18(22)26-3/h4-7,9,13,15,17H,8,10-11H2,1-3H3/t13-,15-,17-/m0/s1.
What are the key properties of methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-(2-oxoethyl)pyrrolidine-2-carboxylate?
methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-(2-oxoethyl)pyrrolidine-2-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-(2-oxoethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 177452495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).