(1S,2R,5R)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

C16H31NO3Si — CID 10638952

IUPAC(1S,2R,5R)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1[C@@H]2CC[C@H]1[C@H]([C@H](O)CO[Si](C)(C)C(C)(C)C)C(=O)C2
InChIInChI=1S/C16H31NO3Si/c1-16(2,3)21(5,6)20-10-14(19)15-12-8-7-11(17(12)4)9-13(15)18/h11-12,14-15,19H,7-10H2,1-6H3/t11-,12+,14-,15+/m1/s1
InChIKeyVOIKGJADYSMPJI-OSRDXIQISA-N
MW313.51 g/mol
LogP2.42
Rot. Bonds4

About (1S,2R,5R)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

(1S,2R,5R)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 10638952) has the molecular formula C16H31NO3Si and a molecular weight of 313.51 g/mol. Its IUPAC name is (1S,2R,5R)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,2R,5R)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID10638952
Molecular FormulaC16H31NO3Si
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Name(1S,2R,5R)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1[C@@H]2CC[C@H]1[C@H]([C@H](O)CO[Si](C)(C)C(C)(C)C)C(=O)C2
InChIInChI=1S/C16H31NO3Si/c1-16(2,3)21(5,6)20-10-14(19)15-12-8-7-11(17(12)4)9-13(15)18/h11-12,14-15,19H,7-10H2,1-6H3/t11-,12+,14-,15+/m1/s1
InChIKeyVOIKGJADYSMPJI-OSRDXIQISA-N
XLogP2.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,5R)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one with MolForge

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Related Compounds

tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 70276804
(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,3-dihydropyran-6-one
CID 11780673
(2R)-2-chloro-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 131113877
(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-propan-2-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 10783302
(1R,2S,5S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 11335415
1-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 13175134
(4R,5R)-4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-prop-2-enyl-1,3-dioxolan-2-one
CID 10780718
(2R,3R,4R,5R)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]hexane-2,3,4,5-tetrol
CID 11486689
(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol
CID 86606837
(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutan-2-one
CID 11672982
(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoic acid
CID 87766399
(2S)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2H-furan-5-one
CID 10670227

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,2R,5R)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (CID 10638952) is (1S,2R,5R)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,2R,5R)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,2R,5R)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is CN1[C@@H]2CC[C@H]1[C@H]([C@H](O)CO[Si](C)(C)C(C)(C)C)C(=O)C2.
What is the InChIKey of (1S,2R,5R)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is VOIKGJADYSMPJI-OSRDXIQISA-N. The full InChI is InChI=1S/C16H31NO3Si/c1-16(2,3)21(5,6)20-10-14(19)15-12-8-7-11(17(12)4)9-13(15)18/h11-12,14-15,19H,7-10H2,1-6H3/t11-,12+,14-,15+/m1/s1.
What are the key properties of (1S,2R,5R)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
(1S,2R,5R)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 313.51 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 10638952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).