1-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-5-ethylpyrimidine-2,4-dione

C34H41N3O5SSi — CID 10651650

IUPAC1-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-5-ethylpyrimidine-2,4-dione
SMILESCCc1cn([C@H]2C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N(S(=O)(=O)c3ccc(C)cc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C34H41N3O5SSi/c1-6-26-22-36(33(39)35-32(26)38)27-21-28(37(23-27)43(40,41)29-19-17-25(2)18-20-29)24-42-44(34(3,4)5,30-13-9-7-10-14-30)31-15-11-8-12-16-31/h7-20,22,27-28H,6,21,23-24H2,1-5H3,(H,35,38,39)/t27-,28-/m0/s1
InChIKeyPSMNYVYWYHDGBM-NSOVKSMOSA-N
MW631.87 g/mol
LogP3.99
Rot. Bonds9

About 1-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-5-ethylpyrimidine-2,4-dione

1-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-5-ethylpyrimidine-2,4-dione (PubChem CID 10651650) has the molecular formula C34H41N3O5SSi and a molecular weight of 631.87 g/mol. Its IUPAC name is 1-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-5-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-5-ethylpyrimidine-2,4-dione
PubChem CID10651650
Molecular FormulaC34H41N3O5SSi
Molecular Weight631.87 g/mol
Exact Mass631.25
IUPAC Name1-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-5-ethylpyrimidine-2,4-dione
SMILESCCc1cn([C@H]2C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N(S(=O)(=O)c3ccc(C)cc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C34H41N3O5SSi/c1-6-26-22-36(33(39)35-32(26)38)27-21-28(37(23-27)43(40,41)29-19-17-25(2)18-20-29)24-42-44(34(3,4)5,30-13-9-7-10-14-30)31-15-11-8-12-16-31/h7-20,22,27-28H,6,21,23-24H2,1-5H3,(H,35,38,39)/t27-,28-/m0/s1
InChIKeyPSMNYVYWYHDGBM-NSOVKSMOSA-N
XLogP3.99
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.87
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-1-[(3S,5S)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine-2,4-dione
CID 10668286
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
(2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol
CID 11006007
[(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-2-yl]methanol
CID 11763350
[tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium
CID 91124719
[(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 12964134
1-[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methylpyrimidine-2,4-dione
CID 10368003
(5S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-one
CID 11145937
ethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-hydroxyacetate
CID 71599981
(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-iodo-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one
CID 56651489
1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 11114591
[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 5280128

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-5-ethylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-5-ethylpyrimidine-2,4-dione (CID 10651650) is 1-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-5-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-5-ethylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-5-ethylpyrimidine-2,4-dione is CCc1cn([C@H]2C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N(S(=O)(=O)c3ccc(C)cc3)C2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-5-ethylpyrimidine-2,4-dione?
The InChIKey is PSMNYVYWYHDGBM-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H41N3O5SSi/c1-6-26-22-36(33(39)35-32(26)38)27-21-28(37(23-27)43(40,41)29-19-17-25(2)18-20-29)24-42-44(34(3,4)5,30-13-9-7-10-14-30)31-15-11-8-12-16-31/h7-20,22,27-28H,6,21,23-24H2,1-5H3,(H,35,38,39)/t27-,28-/m0/s1.
What are the key properties of 1-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-5-ethylpyrimidine-2,4-dione?
1-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-5-ethylpyrimidine-2,4-dione has a molecular weight of 631.87 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-5-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 10651650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).