tert-butyl-[2-[(2R,5R)-5-(4-chlorophenyl)-5-prop-2-enylpyrrolidin-2-yl]propan-2-yloxy]-dimethylsilane

C22H36ClNOSi — CID 142588548

IUPACtert-butyl-[2-[(2R,5R)-5-(4-chlorophenyl)-5-prop-2-enylpyrrolidin-2-yl]propan-2-yloxy]-dimethylsilane
SMILESC=CC[C@@]1(c2ccc(Cl)cc2)CC[C@H](C(C)(C)O[Si](C)(C)C(C)(C)C)N1
InChIInChI=1S/C22H36ClNOSi/c1-9-15-22(17-10-12-18(23)13-11-17)16-14-19(24-22)21(5,6)25-26(7,8)20(2,3)4/h9-13,19,24H,1,14-16H2,2-8H3/t19-,22+/m1/s1
InChIKeyLVVFXVJWTUWZGX-KNQAVFIVSA-N
MW394.08 g/mol
LogP6.66
Rot. Bonds6

About tert-butyl-[2-[(2R,5R)-5-(4-chlorophenyl)-5-prop-2-enylpyrrolidin-2-yl]propan-2-yloxy]-dimethylsilane

tert-butyl-[2-[(2R,5R)-5-(4-chlorophenyl)-5-prop-2-enylpyrrolidin-2-yl]propan-2-yloxy]-dimethylsilane (PubChem CID 142588548) has the molecular formula C22H36ClNOSi and a molecular weight of 394.08 g/mol. Its IUPAC name is tert-butyl-[2-[(2R,5R)-5-(4-chlorophenyl)-5-prop-2-enylpyrrolidin-2-yl]propan-2-yloxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[(2R,5R)-5-(4-chlorophenyl)-5-prop-2-enylpyrrolidin-2-yl]propan-2-yloxy]-dimethylsilane
PubChem CID142588548
Molecular FormulaC22H36ClNOSi
Molecular Weight394.08 g/mol
Exact Mass393.23
IUPAC Nametert-butyl-[2-[(2R,5R)-5-(4-chlorophenyl)-5-prop-2-enylpyrrolidin-2-yl]propan-2-yloxy]-dimethylsilane
SMILESC=CC[C@@]1(c2ccc(Cl)cc2)CC[C@H](C(C)(C)O[Si](C)(C)C(C)(C)C)N1
InChIInChI=1S/C22H36ClNOSi/c1-9-15-22(17-10-12-18(23)13-11-17)16-14-19(24-22)21(5,6)25-26(7,8)20(2,3)4/h9-13,19,24H,1,14-16H2,2-8H3/t19-,22+/m1/s1
InChIKeyLVVFXVJWTUWZGX-KNQAVFIVSA-N
XLogP6.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.08
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 tert-butyl-[2-[(2R,5R)-5-(4-chlorophenyl)-5-prop-2-enylpyrrolidin-2-yl]propan-2-yloxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-[(2R,5R)-5-(4-chlorophenyl)-5-prop-2-enylpyrrolidin-2-yl]propan-2-yloxy]-dimethylsilane (CID 142588548) is tert-butyl-[2-[(2R,5R)-5-(4-chlorophenyl)-5-prop-2-enylpyrrolidin-2-yl]propan-2-yloxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-[(2R,5R)-5-(4-chlorophenyl)-5-prop-2-enylpyrrolidin-2-yl]propan-2-yloxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-[(2R,5R)-5-(4-chlorophenyl)-5-prop-2-enylpyrrolidin-2-yl]propan-2-yloxy]-dimethylsilane is C=CC[C@@]1(c2ccc(Cl)cc2)CC[C@H](C(C)(C)O[Si](C)(C)C(C)(C)C)N1.
What is the InChIKey of tert-butyl-[2-[(2R,5R)-5-(4-chlorophenyl)-5-prop-2-enylpyrrolidin-2-yl]propan-2-yloxy]-dimethylsilane?
The InChIKey is LVVFXVJWTUWZGX-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H36ClNOSi/c1-9-15-22(17-10-12-18(23)13-11-17)16-14-19(24-22)21(5,6)25-26(7,8)20(2,3)4/h9-13,19,24H,1,14-16H2,2-8H3/t19-,22+/m1/s1.
What are the key properties of tert-butyl-[2-[(2R,5R)-5-(4-chlorophenyl)-5-prop-2-enylpyrrolidin-2-yl]propan-2-yloxy]-dimethylsilane?
tert-butyl-[2-[(2R,5R)-5-(4-chlorophenyl)-5-prop-2-enylpyrrolidin-2-yl]propan-2-yloxy]-dimethylsilane has a molecular weight of 394.08 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(2R,5R)-5-(4-chlorophenyl)-5-prop-2-enylpyrrolidin-2-yl]propan-2-yloxy]-dimethylsilane is sourced from PubChem (CID 142588548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).