(4S,9aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile

C17H30N2OSi — CID 11185854

IUPAC(4S,9aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OCC1=C[C@H]2CCCCN2[C@H](C#N)C1
InChIInChI=1S/C17H30N2OSi/c1-17(2,3)21(4,5)20-13-14-10-15-8-6-7-9-19(15)16(11-14)12-18/h10,15-16H,6-9,11,13H2,1-5H3/t15-,16+/m1/s1
InChIKeyMRQNQZRPMIJYKT-CVEARBPZSA-N
MW306.53 g/mol
LogP4.08
Rot. Bonds3

About (4S,9aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile

(4S,9aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile (PubChem CID 11185854) has the molecular formula C17H30N2OSi and a molecular weight of 306.53 g/mol. Its IUPAC name is (4S,9aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile.

Molecular Properties

Compound Name(4S,9aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile
PubChem CID11185854
Molecular FormulaC17H30N2OSi
Molecular Weight306.53 g/mol
Exact Mass306.21
IUPAC Name(4S,9aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OCC1=C[C@H]2CCCCN2[C@H](C#N)C1
InChIInChI=1S/C17H30N2OSi/c1-17(2,3)21(4,5)20-13-14-10-15-8-6-7-9-19(15)16(11-14)12-18/h10,15-16H,6-9,11,13H2,1-5H3/t15-,16+/m1/s1
InChIKeyMRQNQZRPMIJYKT-CVEARBPZSA-N
XLogP4.08
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.53
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile?
The IUPAC name of (4S,9aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile (CID 11185854) is (4S,9aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile.
What is the SMILES notation for (4S,9aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile?
The canonical SMILES for (4S,9aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile is CC(C)(C)[Si](C)(C)OCC1=C[C@H]2CCCCN2[C@H](C#N)C1.
What is the InChIKey of (4S,9aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile?
The InChIKey is MRQNQZRPMIJYKT-CVEARBPZSA-N. The full InChI is InChI=1S/C17H30N2OSi/c1-17(2,3)21(4,5)20-13-14-10-15-8-6-7-9-19(15)16(11-14)12-18/h10,15-16H,6-9,11,13H2,1-5H3/t15-,16+/m1/s1.
What are the key properties of (4S,9aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile?
(4S,9aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile has a molecular weight of 306.53 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile is sourced from PubChem (CID 11185854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).