benzhydryl 5-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]piperidin-1-yl]pyridine-2-carboxylate

C36H52N2O4Si2 — CID 11006726

IUPACbenzhydryl 5-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]piperidin-1-yl]pyridine-2-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCN(c2ccc(C(=O)OC(c3ccccc3)c3ccccc3)nc2)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H52N2O4Si2/c1-35(2,3)43(7,8)41-31-23-24-38(26-32(31)42-44(9,10)36(4,5)6)29-21-22-30(37-25-29)34(39)40-33(27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-22,25,31-33H,23-24,26H2,1-10H3/t31-,32-/m0/s1
InChIKeyBXJNZRQVBOHHBT-ACHIHNKUSA-N
MW632.99 g/mol
LogP9.02
Rot. Bonds9

About benzhydryl 5-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]piperidin-1-yl]pyridine-2-carboxylate

benzhydryl 5-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]piperidin-1-yl]pyridine-2-carboxylate (PubChem CID 11006726) has the molecular formula C36H52N2O4Si2 and a molecular weight of 632.99 g/mol. Its IUPAC name is benzhydryl 5-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]piperidin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl 5-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]piperidin-1-yl]pyridine-2-carboxylate
PubChem CID11006726
Molecular FormulaC36H52N2O4Si2
Molecular Weight632.99 g/mol
Exact Mass632.35
IUPAC Namebenzhydryl 5-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]piperidin-1-yl]pyridine-2-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCN(c2ccc(C(=O)OC(c3ccccc3)c3ccccc3)nc2)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H52N2O4Si2/c1-35(2,3)43(7,8)41-31-23-24-38(26-32(31)42-44(9,10)36(4,5)6)29-21-22-30(37-25-29)34(39)40-33(27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-22,25,31-33H,23-24,26H2,1-10H3/t31-,32-/m0/s1
InChIKeyBXJNZRQVBOHHBT-ACHIHNKUSA-N
XLogP9.02
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.99
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 benzhydryl 5-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]piperidin-1-yl]pyridine-2-carboxylate?
The IUPAC name of benzhydryl 5-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]piperidin-1-yl]pyridine-2-carboxylate (CID 11006726) is benzhydryl 5-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]piperidin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for benzhydryl 5-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]piperidin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for benzhydryl 5-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]piperidin-1-yl]pyridine-2-carboxylate is CC(C)(C)[Si](C)(C)O[C@H]1CCN(c2ccc(C(=O)OC(c3ccccc3)c3ccccc3)nc2)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzhydryl 5-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]piperidin-1-yl]pyridine-2-carboxylate?
The InChIKey is BXJNZRQVBOHHBT-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H52N2O4Si2/c1-35(2,3)43(7,8)41-31-23-24-38(26-32(31)42-44(9,10)36(4,5)6)29-21-22-30(37-25-29)34(39)40-33(27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-22,25,31-33H,23-24,26H2,1-10H3/t31-,32-/m0/s1.
What are the key properties of benzhydryl 5-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]piperidin-1-yl]pyridine-2-carboxylate?
benzhydryl 5-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]piperidin-1-yl]pyridine-2-carboxylate has a molecular weight of 632.99 g/mol, XLogP of 9.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 5-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]piperidin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 11006726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).