(2Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(pyridin-3-ylmethylidene)cyclopentan-1-one

C18H27NO2Si — CID 58752495

IUPAC(2Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(pyridin-3-ylmethylidene)cyclopentan-1-one
SMILESCC1CC(=O)/C(=C\c2cccnc2)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H27NO2Si/c1-13-10-16(20)15(11-14-8-7-9-19-12-14)17(13)21-22(5,6)18(2,3)4/h7-9,11-13,17H,10H2,1-6H3/b15-11+
InChIKeyXSADCZXFWSUGAP-RVDMUPIBSA-N
MW317.50 g/mol
LogP4.46
Rot. Bonds3

About (2Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(pyridin-3-ylmethylidene)cyclopentan-1-one

(2Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(pyridin-3-ylmethylidene)cyclopentan-1-one (PubChem CID 58752495) has the molecular formula C18H27NO2Si and a molecular weight of 317.50 g/mol. Its IUPAC name is (2Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(pyridin-3-ylmethylidene)cyclopentan-1-one.

Molecular Properties

Compound Name(2Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(pyridin-3-ylmethylidene)cyclopentan-1-one
PubChem CID58752495
Molecular FormulaC18H27NO2Si
Molecular Weight317.50 g/mol
Exact Mass317.18
IUPAC Name(2Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(pyridin-3-ylmethylidene)cyclopentan-1-one
SMILESCC1CC(=O)/C(=C\c2cccnc2)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H27NO2Si/c1-13-10-16(20)15(11-14-8-7-9-19-12-14)17(13)21-22(5,6)18(2,3)4/h7-9,11-13,17H,10H2,1-6H3/b15-11+
InChIKeyXSADCZXFWSUGAP-RVDMUPIBSA-N
XLogP4.46
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(pyridin-3-ylmethylidene)cyclopentan-1-one?
The IUPAC name of (2Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(pyridin-3-ylmethylidene)cyclopentan-1-one (CID 58752495) is (2Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(pyridin-3-ylmethylidene)cyclopentan-1-one.
What is the SMILES notation for (2Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(pyridin-3-ylmethylidene)cyclopentan-1-one?
The canonical SMILES for (2Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(pyridin-3-ylmethylidene)cyclopentan-1-one is CC1CC(=O)/C(=C\c2cccnc2)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(pyridin-3-ylmethylidene)cyclopentan-1-one?
The InChIKey is XSADCZXFWSUGAP-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H27NO2Si/c1-13-10-16(20)15(11-14-8-7-9-19-12-14)17(13)21-22(5,6)18(2,3)4/h7-9,11-13,17H,10H2,1-6H3/b15-11+.
What are the key properties of (2Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(pyridin-3-ylmethylidene)cyclopentan-1-one?
(2Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(pyridin-3-ylmethylidene)cyclopentan-1-one has a molecular weight of 317.50 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(pyridin-3-ylmethylidene)cyclopentan-1-one is sourced from PubChem (CID 58752495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).