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

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 Name	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
Molecular Formula	C23H36BrNO4SSi
Molecular Weight	530.60 g/mol
Exact Mass	529.13
IUPAC Name	1-[(3S)-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol
SMILES	Cc1ccc(S(=O)(=O)N2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(Br)=C2C2(O)CCCC2)cc1
InChI	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
InChIKey	DUZNVGVOONROJP-SFHVURJKSA-N
XLogP	5.69
TPSA	66.84 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

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).