tert-butyl 4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-2-oxopyrrolidine-1-carboxylate

C19H27NO5S — CID 170166861

IUPACtert-butyl 4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-2-oxopyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)CCC2C(=O)N(C(=O)OC(C)(C)C)CC2C)cc1
InChIInChI=1S/C19H27NO5S/c1-13-6-8-15(9-7-13)26(23,24)11-10-16-14(2)12-20(17(16)21)18(22)25-19(3,4)5/h6-9,14,16H,10-12H2,1-5H3
InChIKeyMIOPXIABIMQUOR-UHFFFAOYSA-N
MW381.49 g/mol
LogP3.19
Rot. Bonds4

About tert-butyl 4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-2-oxopyrrolidine-1-carboxylate

tert-butyl 4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-2-oxopyrrolidine-1-carboxylate (PubChem CID 170166861) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is tert-butyl 4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-2-oxopyrrolidine-1-carboxylate
PubChem CID170166861
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Nametert-butyl 4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-2-oxopyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)CCC2C(=O)N(C(=O)OC(C)(C)C)CC2C)cc1
InChIInChI=1S/C19H27NO5S/c1-13-6-8-15(9-7-13)26(23,24)11-10-16-14(2)12-20(17(16)21)18(22)25-19(3,4)5/h6-9,14,16H,10-12H2,1-5H3
InChIKeyMIOPXIABIMQUOR-UHFFFAOYSA-N
XLogP3.19
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 151181116
tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 171593133
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
tert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11762861
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 155606088
tert-butyl (2S,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 59898021
tert-butyl (3S,4S)-3-[3-(benzenesulfonyl)propyl-(4-methylphenyl)sulfonylamino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 10604682
tert-butyl (4S)-3-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 89063589
tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 125180404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-2-oxopyrrolidine-1-carboxylate (CID 170166861) is tert-butyl 4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-2-oxopyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)CCC2C(=O)N(C(=O)OC(C)(C)C)CC2C)cc1.
What is the InChIKey of tert-butyl 4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is MIOPXIABIMQUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-13-6-8-15(9-7-13)26(23,24)11-10-16-14(2)12-20(17(16)21)18(22)25-19(3,4)5/h6-9,14,16H,10-12H2,1-5H3.
What are the key properties of tert-butyl 4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-2-oxopyrrolidine-1-carboxylate?
tert-butyl 4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 381.49 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 170166861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).