tert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C20H27NO6S — CID 25208042

IUPACtert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)/C=C1/C[C@@H](C(=O)OC(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H27NO6S/c1-6-26-18(22)12-15-11-17(19(23)27-20(3,4)5)21(13-15)28(24,25)16-9-7-14(2)8-10-16/h7-10,12,17H,6,11,13H2,1-5H3/b15-12-/t17-/m0/s1
InChIKeyMEYCFCKCWSVARZ-KSVUCXBSSA-N
MW409.50 g/mol
LogP2.59
Rot. Bonds5

About tert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

tert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 25208042) has the molecular formula C20H27NO6S and a molecular weight of 409.50 g/mol. Its IUPAC name is tert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID25208042
Molecular FormulaC20H27NO6S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC Nametert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)/C=C1/C[C@@H](C(=O)OC(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H27NO6S/c1-6-26-18(22)12-15-11-17(19(23)27-20(3,4)5)21(13-15)28(24,25)16-9-7-14(2)8-10-16/h7-10,12,17H,6,11,13H2,1-5H3/b15-12-/t17-/m0/s1
InChIKeyMEYCFCKCWSVARZ-KSVUCXBSSA-N
XLogP2.59
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4Z)-4-(cyanomethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25208046
tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate
CID 25209754
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl 2-(4-methylphenyl)sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 10917091
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
6-O-tert-butyl 5-O-ethyl (5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate
CID 87802774
6-O-tert-butyl 5-O-ethyl (3S,5R)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate
CID 89319904
tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
CID 11580904
ethyl 2-[[4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate
CID 617551
tert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate
CID 59547321
ethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
CID 11222989
ethyl (2E)-2-[4-(4-bromophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
CID 101269457

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 25208042) is tert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is CCOC(=O)/C=C1/C[C@@H](C(=O)OC(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of tert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is MEYCFCKCWSVARZ-KSVUCXBSSA-N. The full InChI is InChI=1S/C20H27NO6S/c1-6-26-18(22)12-15-11-17(19(23)27-20(3,4)5)21(13-15)28(24,25)16-9-7-14(2)8-10-16/h7-10,12,17H,6,11,13H2,1-5H3/b15-12-/t17-/m0/s1.
What are the key properties of tert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
tert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 409.50 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 25208042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).