tert-butyl 2-[(3R)-6-methyl-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetate

C18H24N2O5S — CID 68940837

IUPACtert-butyl 2-[(3R)-6-methyl-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetate
SMILESCC1=CN(S(=O)(=O)c2ccc(C)cc2)[C@H](CC(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C18H24N2O5S/c1-12-6-8-14(9-7-12)26(23,24)20-11-13(2)19-17(22)15(20)10-16(21)25-18(3,4)5/h6-9,11,15H,10H2,1-5H3,(H,19,22)/t15-/m1/s1
InChIKeyRNPBPHCZDVDFGC-OAHLLOKOSA-N
MW380.47 g/mol
LogP2.08
Rot. Bonds4

About tert-butyl 2-[(3R)-6-methyl-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetate

tert-butyl 2-[(3R)-6-methyl-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetate (PubChem CID 68940837) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is tert-butyl 2-[(3R)-6-methyl-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R)-6-methyl-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetate
PubChem CID68940837
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Nametert-butyl 2-[(3R)-6-methyl-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetate
SMILESCC1=CN(S(=O)(=O)c2ccc(C)cc2)[C@H](CC(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C18H24N2O5S/c1-12-6-8-14(9-7-12)26(23,24)20-11-13(2)19-17(22)15(20)10-16(21)25-18(3,4)5/h6-9,11,15H,10H2,1-5H3,(H,19,22)/t15-/m1/s1
InChIKeyRNPBPHCZDVDFGC-OAHLLOKOSA-N
XLogP2.08
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(3R)-6-methyl-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752
ethyl 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479019
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
(3R)-3-[2-(azetidin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
CID 11508538
tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate
CID 25209754
tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
CID 11580904
tert-butyl (4-methylphenyl)sulfonylformate
CID 175694801
tert-butyl 2-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetate
CID 58550089
tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate
CID 90359093
tert-butyl 2-[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetate
CID 100984414
tert-butyl N-[(3-methylphenyl)methyl]-N-[[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl]carbamate
CID 10765091
tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate
CID 10991820

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R)-6-methyl-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R)-6-methyl-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetate (CID 68940837) is tert-butyl 2-[(3R)-6-methyl-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R)-6-methyl-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R)-6-methyl-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetate is CC1=CN(S(=O)(=O)c2ccc(C)cc2)[C@H](CC(=O)OC(C)(C)C)C(=O)N1.
What is the InChIKey of tert-butyl 2-[(3R)-6-methyl-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetate?
The InChIKey is RNPBPHCZDVDFGC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-12-6-8-14(9-7-12)26(23,24)20-11-13(2)19-17(22)15(20)10-16(21)25-18(3,4)5/h6-9,11,15H,10H2,1-5H3,(H,19,22)/t15-/m1/s1.
What are the key properties of tert-butyl 2-[(3R)-6-methyl-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetate?
tert-butyl 2-[(3R)-6-methyl-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetate has a molecular weight of 380.47 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R)-6-methyl-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetate is sourced from PubChem (CID 68940837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).