tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate

C16H21NO5S — CID 25209754

IUPACtert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(=O)C[C@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21NO5S/c1-11-5-7-13(8-6-11)23(20,21)17-10-12(18)9-14(17)15(19)22-16(2,3)4/h5-8,14H,9-10H2,1-4H3/t14-/m0/s1
InChIKeySDOBIWKHMCRLLA-AWEZNQCLSA-N
MW339.41 g/mol
LogP1.67
Rot. Bonds3

About tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate

tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate (PubChem CID 25209754) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate
PubChem CID25209754
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Nametert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(=O)C[C@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21NO5S/c1-11-5-7-13(8-6-11)23(20,21)17-10-12(18)9-14(17)15(19)22-16(2,3)4/h5-8,14H,9-10H2,1-4H3/t14-/m0/s1
InChIKeySDOBIWKHMCRLLA-AWEZNQCLSA-N
XLogP1.67
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,4Z)-4-(cyanomethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25208046
tert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25208042
tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
CID 11580904
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215
tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 90891523
methyl (2S)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylate
CID 138665482
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
tert-butyl 6-[4-(3-methylsulfanylpropoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylate
CID 86590458
1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one
CID 102590772
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate
CID 57478434
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate (CID 25209754) is tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CC(=O)C[C@H]2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate?
The InChIKey is SDOBIWKHMCRLLA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-11-5-7-13(8-6-11)23(20,21)17-10-12(18)9-14(17)15(19)22-16(2,3)4/h5-8,14H,9-10H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate has a molecular weight of 339.41 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 25209754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).