1-[(3S)-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol

C23H36BrNO4SSi — CID 11421214

IUPAC1-[(3S)-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(Br)=C2C2(O)CCCC2)cc1
InChIInChI=1S/C23H36BrNO4SSi/c1-17-9-11-19(12-10-17)30(27,28)25-16-18(29-31(5,6)22(2,3)4)15-20(24)21(25)23(26)13-7-8-14-23/h9-12,18,26H,7-8,13-16H2,1-6H3/t18-/m0/s1
InChIKeyDUZNVGVOONROJP-SFHVURJKSA-N
MW530.60 g/mol
LogP5.69
Rot. Bonds5

About 1-[(3S)-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol

1-[(3S)-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol (PubChem CID 11421214) has the molecular formula C23H36BrNO4SSi and a molecular weight of 530.60 g/mol. Its IUPAC name is 1-[(3S)-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[(3S)-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol
PubChem CID11421214
Molecular FormulaC23H36BrNO4SSi
Molecular Weight530.60 g/mol
Exact Mass529.13
IUPAC Name1-[(3S)-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(Br)=C2C2(O)CCCC2)cc1
InChIInChI=1S/C23H36BrNO4SSi/c1-17-9-11-19(12-10-17)30(27,28)25-16-18(29-31(5,6)22(2,3)4)15-20(24)21(25)23(26)13-7-8-14-23/h9-12,18,26H,7-8,13-16H2,1-6H3/t18-/m0/s1
InChIKeyDUZNVGVOONROJP-SFHVURJKSA-N
XLogP5.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol?
The IUPAC name of 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) is 1-[(3S)-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol.
What is the SMILES notation for 1-[(3S)-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol?
The canonical SMILES for 1-[(3S)-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol is Cc1ccc(S(=O)(=O)N2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(Br)=C2C2(O)CCCC2)cc1.
What is the InChIKey of 1-[(3S)-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol?
The InChIKey is DUZNVGVOONROJP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H36BrNO4SSi/c1-17-9-11-19(12-10-17)30(27,28)25-16-18(29-31(5,6)22(2,3)4)15-20(24)21(25)23(26)13-7-8-14-23/h9-12,18,26H,7-8,13-16H2,1-6H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol?
1-[(3S)-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol has a molecular weight of 530.60 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol is sourced from PubChem (CID 11421214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).