tert-butyl 3-(4-methylphenyl)sulfonyl-3-(2-oxopyrrolidin-1-yl)propanoate

C18H25NO5S — CID 15836338

IUPACtert-butyl 3-(4-methylphenyl)sulfonyl-3-(2-oxopyrrolidin-1-yl)propanoate
SMILESCc1ccc(S(=O)(=O)C(CC(=O)OC(C)(C)C)N2CCCC2=O)cc1
InChIInChI=1S/C18H25NO5S/c1-13-7-9-14(10-8-13)25(22,23)16(19-11-5-6-15(19)20)12-17(21)24-18(2,3)4/h7-10,16H,5-6,11-12H2,1-4H3
InChIKeyWKLHXXZVFUHVNX-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.45
Rot. Bonds5

About tert-butyl 3-(4-methylphenyl)sulfonyl-3-(2-oxopyrrolidin-1-yl)propanoate

tert-butyl 3-(4-methylphenyl)sulfonyl-3-(2-oxopyrrolidin-1-yl)propanoate (PubChem CID 15836338) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is tert-butyl 3-(4-methylphenyl)sulfonyl-3-(2-oxopyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-methylphenyl)sulfonyl-3-(2-oxopyrrolidin-1-yl)propanoate
PubChem CID15836338
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Nametert-butyl 3-(4-methylphenyl)sulfonyl-3-(2-oxopyrrolidin-1-yl)propanoate
SMILESCc1ccc(S(=O)(=O)C(CC(=O)OC(C)(C)C)N2CCCC2=O)cc1
InChIInChI=1S/C18H25NO5S/c1-13-7-9-14(10-8-13)25(22,23)16(19-11-5-6-15(19)20)12-17(21)24-18(2,3)4/h7-10,16H,5-6,11-12H2,1-4H3
InChIKeyWKLHXXZVFUHVNX-UHFFFAOYSA-N
XLogP2.45
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-hydroxyethyl)pyrrolidin-2-one;4-methylbenzenesulfonic acid
CID 175784876
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
tert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate
CID 175321323
tert-butyl 2-[[(4-methylphenyl)-methylsulfanyl-oxo-λ6-sulfanylidene]amino]acetate
CID 10308556
tert-butyl (4-methylphenyl)sulfonylformate
CID 175694801
ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297835
tert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
CID 87296559
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
1-[2-(4-methylphenyl)pent-1-en-3-yl]pyrrolidin-2-one
CID 143257473
[(1S)-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]azanium;4-methylbenzenesulfonic acid
CID 66524855
tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate
CID 164726165

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methylphenyl)sulfonyl-3-(2-oxopyrrolidin-1-yl)propanoate?
The IUPAC name of tert-butyl 3-(4-methylphenyl)sulfonyl-3-(2-oxopyrrolidin-1-yl)propanoate (CID 15836338) is tert-butyl 3-(4-methylphenyl)sulfonyl-3-(2-oxopyrrolidin-1-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(4-methylphenyl)sulfonyl-3-(2-oxopyrrolidin-1-yl)propanoate?
The canonical SMILES for tert-butyl 3-(4-methylphenyl)sulfonyl-3-(2-oxopyrrolidin-1-yl)propanoate is Cc1ccc(S(=O)(=O)C(CC(=O)OC(C)(C)C)N2CCCC2=O)cc1.
What is the InChIKey of tert-butyl 3-(4-methylphenyl)sulfonyl-3-(2-oxopyrrolidin-1-yl)propanoate?
The InChIKey is WKLHXXZVFUHVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-13-7-9-14(10-8-13)25(22,23)16(19-11-5-6-15(19)20)12-17(21)24-18(2,3)4/h7-10,16H,5-6,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methylphenyl)sulfonyl-3-(2-oxopyrrolidin-1-yl)propanoate?
tert-butyl 3-(4-methylphenyl)sulfonyl-3-(2-oxopyrrolidin-1-yl)propanoate has a molecular weight of 367.47 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methylphenyl)sulfonyl-3-(2-oxopyrrolidin-1-yl)propanoate is sourced from PubChem (CID 15836338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).