methyl (1R,2S,6R,7S,8R)-4,4-dimethyl-10-oxo-3,5,9-trioxa-11-azatricyclo[6.3.0.02,6]undecane-7-carboxylate

C11H15NO6 — CID 10244169

IUPACmethyl (1R,2S,6R,7S,8R)-4,4-dimethyl-10-oxo-3,5,9-trioxa-11-azatricyclo[6.3.0.02,6]undecane-7-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2OC(=O)N[C@H]2[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H15NO6/c1-11(2)17-7-4(9(13)15-3)6-5(8(7)18-11)12-10(14)16-6/h4-8H,1-3H3,(H,12,14)/t4-,5+,6+,7+,8-/m0/s1
InChIKeyKBSVKKDAMFJVQN-WCMLQCRESA-N
MW257.24 g/mol
LogP-0.21
Rot. Bonds1

About methyl (1R,2S,6R,7S,8R)-4,4-dimethyl-10-oxo-3,5,9-trioxa-11-azatricyclo[6.3.0.02,6]undecane-7-carboxylate

methyl (1R,2S,6R,7S,8R)-4,4-dimethyl-10-oxo-3,5,9-trioxa-11-azatricyclo[6.3.0.02,6]undecane-7-carboxylate (PubChem CID 10244169) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is methyl (1R,2S,6R,7S,8R)-4,4-dimethyl-10-oxo-3,5,9-trioxa-11-azatricyclo[6.3.0.02,6]undecane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,6R,7S,8R)-4,4-dimethyl-10-oxo-3,5,9-trioxa-11-azatricyclo[6.3.0.02,6]undecane-7-carboxylate
PubChem CID10244169
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Namemethyl (1R,2S,6R,7S,8R)-4,4-dimethyl-10-oxo-3,5,9-trioxa-11-azatricyclo[6.3.0.02,6]undecane-7-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2OC(=O)N[C@H]2[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H15NO6/c1-11(2)17-7-4(9(13)15-3)6-5(8(7)18-11)12-10(14)16-6/h4-8H,1-3H3,(H,12,14)/t4-,5+,6+,7+,8-/m0/s1
InChIKeyKBSVKKDAMFJVQN-WCMLQCRESA-N
XLogP-0.21
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1R,2S,6R,7S,8R)-4,4-dimethyl-10-oxo-3,5,9-trioxa-11-azatricyclo[6.3.0.02,6]undecane-7-carboxylate with MolForge

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Related Compounds

dimethyl (1R,2R,6S,7S,8R,9S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,9-dicarboxylate
CID 11975792
diethyl 2-[(4S,5R)-5-[(4R,5R)-5-[(4S,5R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2-oxo-1,3-oxazolidin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3-oxazolidin-4-yl]propanedioate
CID 101165863
(4R,5S)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-oxazolidin-2-one
CID 42646423
methyl (4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-5-carboxylate
CID 102256348
(4R,5S)-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one
CID 46237106
(4R,5S)-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one
CID 46236991
methyl 2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
CID 175959014
methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate
CID 11265546
dimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate
CID 10590396
methyl (4S,5S)-2-oxo-5-phenyl-1,3-oxazolidine-4-carboxylate
CID 121224065
9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid
CID 2818395
dimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate
CID 135041164

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,6R,7S,8R)-4,4-dimethyl-10-oxo-3,5,9-trioxa-11-azatricyclo[6.3.0.02,6]undecane-7-carboxylate?
The IUPAC name of methyl (1R,2S,6R,7S,8R)-4,4-dimethyl-10-oxo-3,5,9-trioxa-11-azatricyclo[6.3.0.02,6]undecane-7-carboxylate (CID 10244169) is methyl (1R,2S,6R,7S,8R)-4,4-dimethyl-10-oxo-3,5,9-trioxa-11-azatricyclo[6.3.0.02,6]undecane-7-carboxylate.
What is the SMILES notation for methyl (1R,2S,6R,7S,8R)-4,4-dimethyl-10-oxo-3,5,9-trioxa-11-azatricyclo[6.3.0.02,6]undecane-7-carboxylate?
The canonical SMILES for methyl (1R,2S,6R,7S,8R)-4,4-dimethyl-10-oxo-3,5,9-trioxa-11-azatricyclo[6.3.0.02,6]undecane-7-carboxylate is COC(=O)[C@H]1[C@H]2OC(=O)N[C@H]2[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl (1R,2S,6R,7S,8R)-4,4-dimethyl-10-oxo-3,5,9-trioxa-11-azatricyclo[6.3.0.02,6]undecane-7-carboxylate?
The InChIKey is KBSVKKDAMFJVQN-WCMLQCRESA-N. The full InChI is InChI=1S/C11H15NO6/c1-11(2)17-7-4(9(13)15-3)6-5(8(7)18-11)12-10(14)16-6/h4-8H,1-3H3,(H,12,14)/t4-,5+,6+,7+,8-/m0/s1.
What are the key properties of methyl (1R,2S,6R,7S,8R)-4,4-dimethyl-10-oxo-3,5,9-trioxa-11-azatricyclo[6.3.0.02,6]undecane-7-carboxylate?
methyl (1R,2S,6R,7S,8R)-4,4-dimethyl-10-oxo-3,5,9-trioxa-11-azatricyclo[6.3.0.02,6]undecane-7-carboxylate has a molecular weight of 257.24 g/mol, XLogP of -0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,6R,7S,8R)-4,4-dimethyl-10-oxo-3,5,9-trioxa-11-azatricyclo[6.3.0.02,6]undecane-7-carboxylate is sourced from PubChem (CID 10244169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).