[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3-methoxyphenyl]-diphenylphosphane

C30H40NO2PSi — CID 11260654

IUPAC[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3-methoxyphenyl]-diphenylphosphane
SMILESCOc1cccc(P(c2ccccc2)c2ccccc2)c1N1CCC[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H40NO2PSi/c1-30(2,3)35(5,6)33-23-24-15-14-22-31(24)29-27(32-4)20-13-21-28(29)34(25-16-9-7-10-17-25)26-18-11-8-12-19-26/h7-13,16-21,24H,14-15,22-23H2,1-6H3/t24-/m0/s1
InChIKeyXPQVLLPOUSCHIE-DEOSSOPVSA-N
MW505.72 g/mol
LogP6.44
Rot. Bonds8

About [2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3-methoxyphenyl]-diphenylphosphane

[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3-methoxyphenyl]-diphenylphosphane (PubChem CID 11260654) has the molecular formula C30H40NO2PSi and a molecular weight of 505.72 g/mol. Its IUPAC name is [2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3-methoxyphenyl]-diphenylphosphane.

Molecular Properties

Compound Name[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3-methoxyphenyl]-diphenylphosphane
PubChem CID11260654
Molecular FormulaC30H40NO2PSi
Molecular Weight505.72 g/mol
Exact Mass505.26
IUPAC Name[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3-methoxyphenyl]-diphenylphosphane
SMILESCOc1cccc(P(c2ccccc2)c2ccccc2)c1N1CCC[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H40NO2PSi/c1-30(2,3)35(5,6)33-23-24-15-14-22-31(24)29-27(32-4)20-13-21-28(29)34(25-16-9-7-10-17-25)26-18-11-8-12-19-26/h7-13,16-21,24H,14-15,22-23H2,1-6H3/t24-/m0/s1
InChIKeyXPQVLLPOUSCHIE-DEOSSOPVSA-N
XLogP6.44
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.72
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3-methoxyphenyl]-diphenylphosphane?
The IUPAC name of [2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3-methoxyphenyl]-diphenylphosphane (CID 11260654) is [2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3-methoxyphenyl]-diphenylphosphane.
What is the SMILES notation for [2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3-methoxyphenyl]-diphenylphosphane?
The canonical SMILES for [2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3-methoxyphenyl]-diphenylphosphane is COc1cccc(P(c2ccccc2)c2ccccc2)c1N1CCC[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3-methoxyphenyl]-diphenylphosphane?
The InChIKey is XPQVLLPOUSCHIE-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H40NO2PSi/c1-30(2,3)35(5,6)33-23-24-15-14-22-31(24)29-27(32-4)20-13-21-28(29)34(25-16-9-7-10-17-25)26-18-11-8-12-19-26/h7-13,16-21,24H,14-15,22-23H2,1-6H3/t24-/m0/s1.
What are the key properties of [2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3-methoxyphenyl]-diphenylphosphane?
[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3-methoxyphenyl]-diphenylphosphane has a molecular weight of 505.72 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3-methoxyphenyl]-diphenylphosphane is sourced from PubChem (CID 11260654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).