2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chlorospiro[1H-isoquinoline-4,1'-cyclobutane]-3-one

C20H30ClNO2Si — CID 175889806

IUPAC2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chlorospiro[1H-isoquinoline-4,1'-cyclobutane]-3-one
SMILESCC(C)(C)[Si](C)(C)OCCN1Cc2ccc(Cl)cc2C2(CCC2)C1=O
InChIInChI=1S/C20H30ClNO2Si/c1-19(2,3)25(4,5)24-12-11-22-14-15-7-8-16(21)13-17(15)20(18(22)23)9-6-10-20/h7-8,13H,6,9-12,14H2,1-5H3
InChIKeySRQFEKYIXAPNIZ-UHFFFAOYSA-N
MW380.00 g/mol
LogP5.13
Rot. Bonds4

About 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chlorospiro[1H-isoquinoline-4,1'-cyclobutane]-3-one

2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chlorospiro[1H-isoquinoline-4,1'-cyclobutane]-3-one (PubChem CID 175889806) has the molecular formula C20H30ClNO2Si and a molecular weight of 380.00 g/mol. Its IUPAC name is 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chlorospiro[1H-isoquinoline-4,1'-cyclobutane]-3-one.

Molecular Properties

Compound Name2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chlorospiro[1H-isoquinoline-4,1'-cyclobutane]-3-one
PubChem CID175889806
Molecular FormulaC20H30ClNO2Si
Molecular Weight380.00 g/mol
Exact Mass379.17
IUPAC Name2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chlorospiro[1H-isoquinoline-4,1'-cyclobutane]-3-one
SMILESCC(C)(C)[Si](C)(C)OCCN1Cc2ccc(Cl)cc2C2(CCC2)C1=O
InChIInChI=1S/C20H30ClNO2Si/c1-19(2,3)25(4,5)24-12-11-22-14-15-7-8-16(21)13-17(15)20(18(22)23)9-6-10-20/h7-8,13H,6,9-12,14H2,1-5H3
InChIKeySRQFEKYIXAPNIZ-UHFFFAOYSA-N
XLogP5.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.00
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chlorospiro[1H-isoquinoline-4,1'-cyclobutane]-3-one?
The IUPAC name of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chlorospiro[1H-isoquinoline-4,1'-cyclobutane]-3-one (CID 175889806) is 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chlorospiro[1H-isoquinoline-4,1'-cyclobutane]-3-one.
What is the SMILES notation for 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chlorospiro[1H-isoquinoline-4,1'-cyclobutane]-3-one?
The canonical SMILES for 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chlorospiro[1H-isoquinoline-4,1'-cyclobutane]-3-one is CC(C)(C)[Si](C)(C)OCCN1Cc2ccc(Cl)cc2C2(CCC2)C1=O.
What is the InChIKey of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chlorospiro[1H-isoquinoline-4,1'-cyclobutane]-3-one?
The InChIKey is SRQFEKYIXAPNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClNO2Si/c1-19(2,3)25(4,5)24-12-11-22-14-15-7-8-16(21)13-17(15)20(18(22)23)9-6-10-20/h7-8,13H,6,9-12,14H2,1-5H3.
What are the key properties of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chlorospiro[1H-isoquinoline-4,1'-cyclobutane]-3-one?
2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chlorospiro[1H-isoquinoline-4,1'-cyclobutane]-3-one has a molecular weight of 380.00 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-chlorospiro[1H-isoquinoline-4,1'-cyclobutane]-3-one is sourced from PubChem (CID 175889806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).