ethyl (1S,6S)-9-acetyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undecane-7-carboxylate

C14H21NO6 — CID 154793026

IUPACethyl (1S,6S)-9-acetyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undecane-7-carboxylate
SMILESCCOC(=O)C12CC[C@@H](C3OC(C)(C)O[C@@H]31)N(C(C)=O)O2
InChIInChI=1S/C14H21NO6/c1-5-18-12(17)14-7-6-9(15(21-14)8(2)16)10-11(14)20-13(3,4)19-10/h9-11H,5-7H2,1-4H3/t9-,10?,11-,14?/m0/s1
InChIKeyYOYFYXNHPBEUIH-OZAVNUTGSA-N
MW299.32 g/mol
LogP0.76
Rot. Bonds2

About ethyl (1S,6S)-9-acetyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undecane-7-carboxylate

ethyl (1S,6S)-9-acetyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undecane-7-carboxylate (PubChem CID 154793026) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is ethyl (1S,6S)-9-acetyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undecane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-9-acetyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undecane-7-carboxylate
PubChem CID154793026
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Nameethyl (1S,6S)-9-acetyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undecane-7-carboxylate
SMILESCCOC(=O)C12CC[C@@H](C3OC(C)(C)O[C@@H]31)N(C(C)=O)O2
InChIInChI=1S/C14H21NO6/c1-5-18-12(17)14-7-6-9(15(21-14)8(2)16)10-11(14)20-13(3,4)19-10/h9-11H,5-7H2,1-4H3/t9-,10?,11-,14?/m0/s1
InChIKeyYOYFYXNHPBEUIH-OZAVNUTGSA-N
XLogP0.76
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (1S,6S)-9-acetyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undecane-7-carboxylate with MolForge

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Related Compounds

ethyl 3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate
CID 139886221
ethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
CID 58392617
ethyl (1R,2R,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
CID 118123350
ethyl (3aS,6R,6aR)-4-amino-6-ethoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 101435584
ethyl (1S,2S,4S,5R,6R)-5-cyano-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
CID 102597149
ethyl (1S,2S,4S,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 155185116
ethyl (1S,2R,4R,8R,9S,12S)-6,6,14-trimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane-12-carboxylate
CID 102354892
ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 129438708
ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20525052
ethyl 4-(2-ethoxycarbonyl-2-methyl-1,3-dioxolan-4-yl)-2-methyl-1,3-dioxolane-2-carboxylate
CID 70875273
ethyl 8-hydroxy-7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 14525142
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S)-9-acetyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undecane-7-carboxylate?
The IUPAC name of ethyl (1S,6S)-9-acetyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undecane-7-carboxylate (CID 154793026) is ethyl (1S,6S)-9-acetyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undecane-7-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-9-acetyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undecane-7-carboxylate?
The canonical SMILES for ethyl (1S,6S)-9-acetyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undecane-7-carboxylate is CCOC(=O)C12CC[C@@H](C3OC(C)(C)O[C@@H]31)N(C(C)=O)O2.
What is the InChIKey of ethyl (1S,6S)-9-acetyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undecane-7-carboxylate?
The InChIKey is YOYFYXNHPBEUIH-OZAVNUTGSA-N. The full InChI is InChI=1S/C14H21NO6/c1-5-18-12(17)14-7-6-9(15(21-14)8(2)16)10-11(14)20-13(3,4)19-10/h9-11H,5-7H2,1-4H3/t9-,10?,11-,14?/m0/s1.
What are the key properties of ethyl (1S,6S)-9-acetyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undecane-7-carboxylate?
ethyl (1S,6S)-9-acetyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undecane-7-carboxylate has a molecular weight of 299.32 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S)-9-acetyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undecane-7-carboxylate is sourced from PubChem (CID 154793026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).