ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate

C18H25NO5S — CID 14286492

IUPACethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C[C@H](CC(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C18H25NO5S/c1-5-24-18(21)16-11-14(10-12(2)3)19(17(16)20)25(22,23)15-8-6-13(4)7-9-15/h6-9,12,14,16H,5,10-11H2,1-4H3/t14-,16?/m0/s1
InChIKeyKRYMFLNPNIJDBR-LBAUFKAWSA-N
MW367.47 g/mol
LogP2.51
Rot. Bonds6

About ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate

ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate (PubChem CID 14286492) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate
PubChem CID14286492
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Nameethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C[C@H](CC(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C18H25NO5S/c1-5-24-18(21)16-11-14(10-12(2)3)19(17(16)20)25(22,23)15-8-6-13(4)7-9-15/h6-9,12,14,16H,5,10-11H2,1-4H3/t14-,16?/m0/s1
InChIKeyKRYMFLNPNIJDBR-LBAUFKAWSA-N
XLogP2.51
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
ethyl 4-(4-methylphenyl)sulfonyl-3-trimethylsilyl-1,5-dihydro-1,2,4-triazole-5-carboxylate
CID 10904713
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 19893286
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 10808987
ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 134918508
(5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 134600463
ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11036160
ethyl 3-(2-methylpropyl)-2-oxocyclopentane-1-carboxylate
CID 117070605
2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
CID 2844836
1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one
CID 102598880

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate (CID 14286492) is ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate is CCOC(=O)C1C[C@H](CC(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate?
The InChIKey is KRYMFLNPNIJDBR-LBAUFKAWSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-5-24-18(21)16-11-14(10-12(2)3)19(17(16)20)25(22,23)15-8-6-13(4)7-9-15/h6-9,12,14,16H,5,10-11H2,1-4H3/t14-,16?/m0/s1.
What are the key properties of ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate?
ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 14286492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).