tert-butyl-[[(2S,3S)-5-(2-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]methoxy]-diphenylsilane

C28H32ClNOSi — CID 71233123

IUPACtert-butyl-[[(2S,3S)-5-(2-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]methoxy]-diphenylsilane
SMILESC[C@H]1CC(c2ccccc2Cl)=N[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H32ClNOSi/c1-21-19-26(24-17-11-12-18-25(24)29)30-27(21)20-31-32(28(2,3)4,22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-18,21,27H,19-20H2,1-4H3/t21-,27+/m0/s1
InChIKeyQMTOBSLEVJQKIE-KDYSTLNUSA-N
MW462.11 g/mol
LogP6.11
Rot. Bonds6

About tert-butyl-[[(2S,3S)-5-(2-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]methoxy]-diphenylsilane

tert-butyl-[[(2S,3S)-5-(2-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]methoxy]-diphenylsilane (PubChem CID 71233123) has the molecular formula C28H32ClNOSi and a molecular weight of 462.11 g/mol. Its IUPAC name is tert-butyl-[[(2S,3S)-5-(2-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(2S,3S)-5-(2-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]methoxy]-diphenylsilane
PubChem CID71233123
Molecular FormulaC28H32ClNOSi
Molecular Weight462.11 g/mol
Exact Mass461.19
IUPAC Nametert-butyl-[[(2S,3S)-5-(2-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]methoxy]-diphenylsilane
SMILESC[C@H]1CC(c2ccccc2Cl)=N[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H32ClNOSi/c1-21-19-26(24-17-11-12-18-25(24)29)30-27(21)20-31-32(28(2,3)4,22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-18,21,27H,19-20H2,1-4H3/t21-,27+/m0/s1
InChIKeyQMTOBSLEVJQKIE-KDYSTLNUSA-N
XLogP6.11
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.11
LogP ≤ 56.11
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 tert-butyl-[[(2S,3S)-5-(2-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(2S,3S)-5-(2-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]methoxy]-diphenylsilane (CID 71233123) is tert-butyl-[[(2S,3S)-5-(2-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(2S,3S)-5-(2-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(2S,3S)-5-(2-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]methoxy]-diphenylsilane is C[C@H]1CC(c2ccccc2Cl)=N[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(2S,3S)-5-(2-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]methoxy]-diphenylsilane?
The InChIKey is QMTOBSLEVJQKIE-KDYSTLNUSA-N. The full InChI is InChI=1S/C28H32ClNOSi/c1-21-19-26(24-17-11-12-18-25(24)29)30-27(21)20-31-32(28(2,3)4,22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-18,21,27H,19-20H2,1-4H3/t21-,27+/m0/s1.
What are the key properties of tert-butyl-[[(2S,3S)-5-(2-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]methoxy]-diphenylsilane?
tert-butyl-[[(2S,3S)-5-(2-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]methoxy]-diphenylsilane has a molecular weight of 462.11 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2S,3S)-5-(2-chlorophenyl)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 71233123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).