(E)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-enenitrile

C20H30N2O3SSi — CID 11143971

IUPAC(E)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)N2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2/C=C/C#N)cc1
InChIInChI=1S/C20H30N2O3SSi/c1-16-9-11-19(12-10-16)26(23,24)22-15-18(14-17(22)8-7-13-21)25-27(5,6)20(2,3)4/h7-12,17-18H,14-15H2,1-6H3/b8-7+/t17-,18-/m1/s1
InChIKeyCVHGVYAVPSIWJQ-HNGSOEQISA-N
MW406.62 g/mol
LogP4.23
Rot. Bonds5

About (E)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-enenitrile

(E)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-enenitrile (PubChem CID 11143971) has the molecular formula C20H30N2O3SSi and a molecular weight of 406.62 g/mol. Its IUPAC name is (E)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-enenitrile
PubChem CID11143971
Molecular FormulaC20H30N2O3SSi
Molecular Weight406.62 g/mol
Exact Mass406.17
IUPAC Name(E)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)N2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2/C=C/C#N)cc1
InChIInChI=1S/C20H30N2O3SSi/c1-16-9-11-19(12-10-16)26(23,24)22-15-18(14-17(22)8-7-13-21)25-27(5,6)20(2,3)4/h7-12,17-18H,14-15H2,1-6H3/b8-7+/t17-,18-/m1/s1
InChIKeyCVHGVYAVPSIWJQ-HNGSOEQISA-N
XLogP4.23
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
CID 154451840
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86600446
1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
CID 10799049
1-[(3S)-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol
CID 11421214
tert-butyl (2S,4Z)-4-(cyanomethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25208046
(1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid
CID 20640085
(1S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid
CID 20640087
(3S,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,7a-hexahydroindol-5-ol
CID 57412658
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
tert-butyl-dimethyl-[[(3S)-1-(4-methylphenyl)sulfonyl-6-[1-tri(propan-2-yl)silyloxycyclobutyl]-3,4-dihydro-2H-pyridin-3-yl]oxy]silane
CID 11227146
2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine
CID 10690177
tert-butyl-dimethyl-[(E,2S)-1-[(6S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-6-yl]-5-trimethylsilylpent-3-en-2-yl]oxysilane
CID 100970654

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-enenitrile (CID 11143971) is (E)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-enenitrile is Cc1ccc(S(=O)(=O)N2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2/C=C/C#N)cc1.
What is the InChIKey of (E)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-enenitrile?
The InChIKey is CVHGVYAVPSIWJQ-HNGSOEQISA-N. The full InChI is InChI=1S/C20H30N2O3SSi/c1-16-9-11-19(12-10-16)26(23,24)22-15-18(14-17(22)8-7-13-21)25-27(5,6)20(2,3)4/h7-12,17-18H,14-15H2,1-6H3/b8-7+/t17-,18-/m1/s1.
What are the key properties of (E)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-enenitrile?
(E)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-enenitrile has a molecular weight of 406.62 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-enenitrile is sourced from PubChem (CID 11143971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).