(1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one

C18H37NO3Si2 — CID 150106860

IUPAC(1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C[C@H]1NC2=O
InChIInChI=1S/C18H37NO3Si2/c1-17(2,3)23(7,8)21-14-12-11-13(19-16(12)20)15(14)22-24(9,10)18(4,5)6/h12-15H,11H2,1-10H3,(H,19,20)/t12-,13+,14+,15-/m0/s1
InChIKeyDWKRFVWYXLJZRI-YJNKXOJESA-N
MW371.67 g/mol
LogP4.29
Rot. Bonds4

About (1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one

(1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 150106860) has the molecular formula C18H37NO3Si2 and a molecular weight of 371.67 g/mol. Its IUPAC name is (1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID150106860
Molecular FormulaC18H37NO3Si2
Molecular Weight371.67 g/mol
Exact Mass371.23
IUPAC Name(1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C[C@H]1NC2=O
InChIInChI=1S/C18H37NO3Si2/c1-17(2,3)23(7,8)21-14-12-11-13(19-16(12)20)15(14)22-24(9,10)18(4,5)6/h12-15H,11H2,1-10H3,(H,19,20)/t12-,13+,14+,15-/m0/s1
InChIKeyDWKRFVWYXLJZRI-YJNKXOJESA-N
XLogP4.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.67
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 10362626
cis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 15109329
(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58570828
(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpyrrolidin-2-one
CID 89246042
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-prop-1-enyl]piperidin-2-one
CID 59891860
(4S)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-3-one
CID 68797298
2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,4,4a,7a,8,9,10,11,11a,14a-dodecahydropentacene-5,7,12,14-tetrone
CID 59165100
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11333985
6-butyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpiperidin-2-one
CID 67622098
7-bicyclo[2.2.1]hept-2-enyloxy-tert-butyl-dimethylsilane
CID 15418774
tert-butyl-dimethyl-[[(5R)-6-oxabicyclo[3.1.0]hexan-3-yl]oxy]silane
CID 89397580
(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 10643655

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one (CID 150106860) is (1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C[C@H]1NC2=O.
What is the InChIKey of (1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is DWKRFVWYXLJZRI-YJNKXOJESA-N. The full InChI is InChI=1S/C18H37NO3Si2/c1-17(2,3)23(7,8)21-14-12-11-13(19-16(12)20)15(14)22-24(9,10)18(4,5)6/h12-15H,11H2,1-10H3,(H,19,20)/t12-,13+,14+,15-/m0/s1.
What are the key properties of (1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one?
(1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 371.67 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 150106860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).