tert-butyl (1R,2R,4S,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate

C18H33NO4Si — CID 12034959

IUPACtert-butyl (1R,2R,4S,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC(O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C18H33NO4Si/c1-17(2,3)22-16(20)19-12-9-11(10-13(19)15-14(12)21-15)23-24(7,8)18(4,5)6/h11-15H,9-10H2,1-8H3/t11?,12-,13+,14-,15+
InChIKeyHXOUGINEECKCCQ-LFAHVKQVSA-N
MW355.55 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl (1R,2R,4S,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate

tert-butyl (1R,2R,4S,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate (PubChem CID 12034959) has the molecular formula C18H33NO4Si and a molecular weight of 355.55 g/mol. Its IUPAC name is tert-butyl (1R,2R,4S,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,4S,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate
PubChem CID12034959
Molecular FormulaC18H33NO4Si
Molecular Weight355.55 g/mol
Exact Mass355.22
IUPAC Nametert-butyl (1R,2R,4S,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC(O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C18H33NO4Si/c1-17(2,3)22-16(20)19-12-9-11(10-13(19)15-14(12)21-15)23-24(7,8)18(4,5)6/h11-15H,9-10H2,1-8H3/t11?,12-,13+,14-,15+
InChIKeyHXOUGINEECKCCQ-LFAHVKQVSA-N
XLogP3.93
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.55
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 53306128
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5R)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate
CID 139743879
4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 18657897
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethylazetidin-3-yl)pyrrolidine-1-carboxylate
CID 18657890
tert-butyl (4R)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopyrrolidine-1-carboxylate
CID 10576852
8-O-tert-butyl 6-O-methyl (1S,2S,4R,5R,6S)-3-oxa-8-azatricyclo[3.2.1.02,4]octane-6,8-dicarboxylate
CID 46216978
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-1-ethylpyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10787067
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 174257287
tert-butyl (2S,4R)-2-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 45026939
tert-butyl-dimethyl-[[(5R)-6-oxabicyclo[3.1.0]hexan-3-yl]oxy]silane
CID 89397580
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-methyl-2-oxopiperidin-4-yl)pyrrolidine-1-carboxylate
CID 10645376
tert-butyl (3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-1-carboxylate
CID 135017355

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,4S,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate?
The IUPAC name of tert-butyl (1R,2R,4S,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate (CID 12034959) is tert-butyl (1R,2R,4S,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,4S,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,4S,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC(O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H]1O[C@@H]12.
What is the InChIKey of tert-butyl (1R,2R,4S,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate?
The InChIKey is HXOUGINEECKCCQ-LFAHVKQVSA-N. The full InChI is InChI=1S/C18H33NO4Si/c1-17(2,3)22-16(20)19-12-9-11(10-13(19)15-14(12)21-15)23-24(7,8)18(4,5)6/h11-15H,9-10H2,1-8H3/t11?,12-,13+,14-,15+.
What are the key properties of tert-butyl (1R,2R,4S,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate?
tert-butyl (1R,2R,4S,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate has a molecular weight of 355.55 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,4S,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate is sourced from PubChem (CID 12034959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).