(1R,5R,8R)-8-[benzhydryl(dimethyl)silyl]-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-en-7-one

C25H31NOSi — CID 10862074

IUPAC(1R,5R,8R)-8-[benzhydryl(dimethyl)silyl]-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-en-7-one
SMILESCC(C)N1C(=O)[C@H]2CC=C[C@@H]1[C@@H]2[Si](C)(C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NOSi/c1-18(2)26-22-17-11-16-21(25(26)27)24(22)28(3,4)23(19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-15,17-18,21-24H,16H2,1-4H3/t21-,22+,24+/m0/s1
InChIKeyAVJBDXOJESATNZ-WMTXJRDZSA-N
MW389.62 g/mol
LogP5.63
Rot. Bonds5

About (1R,5R,8R)-8-[benzhydryl(dimethyl)silyl]-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-en-7-one

(1R,5R,8R)-8-[benzhydryl(dimethyl)silyl]-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 10862074) has the molecular formula C25H31NOSi and a molecular weight of 389.62 g/mol. Its IUPAC name is (1R,5R,8R)-8-[benzhydryl(dimethyl)silyl]-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name(1R,5R,8R)-8-[benzhydryl(dimethyl)silyl]-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-en-7-one
PubChem CID10862074
Molecular FormulaC25H31NOSi
Molecular Weight389.62 g/mol
Exact Mass389.22
IUPAC Name(1R,5R,8R)-8-[benzhydryl(dimethyl)silyl]-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-en-7-one
SMILESCC(C)N1C(=O)[C@H]2CC=C[C@@H]1[C@@H]2[Si](C)(C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NOSi/c1-18(2)26-22-17-11-16-21(25(26)27)24(22)28(3,4)23(19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-15,17-18,21-24H,16H2,1-4H3/t21-,22+,24+/m0/s1
InChIKeyAVJBDXOJESATNZ-WMTXJRDZSA-N
XLogP5.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.62
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1R,5R,8R)-8-[benzhydryl(dimethyl)silyl]-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of (1R,5R,8R)-8-[benzhydryl(dimethyl)silyl]-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-en-7-one (CID 10862074) is (1R,5R,8R)-8-[benzhydryl(dimethyl)silyl]-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for (1R,5R,8R)-8-[benzhydryl(dimethyl)silyl]-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for (1R,5R,8R)-8-[benzhydryl(dimethyl)silyl]-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-en-7-one is CC(C)N1C(=O)[C@H]2CC=C[C@@H]1[C@@H]2[Si](C)(C)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,5R,8R)-8-[benzhydryl(dimethyl)silyl]-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is AVJBDXOJESATNZ-WMTXJRDZSA-N. The full InChI is InChI=1S/C25H31NOSi/c1-18(2)26-22-17-11-16-21(25(26)27)24(22)28(3,4)23(19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-15,17-18,21-24H,16H2,1-4H3/t21-,22+,24+/m0/s1.
What are the key properties of (1R,5R,8R)-8-[benzhydryl(dimethyl)silyl]-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-en-7-one?
(1R,5R,8R)-8-[benzhydryl(dimethyl)silyl]-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 389.62 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8R)-8-[benzhydryl(dimethyl)silyl]-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 10862074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).