methyl (1S,5S,8R)-5-(2-methoxy-2-oxoethyl)-7-oxa-6-azatricyclo[6.4.1.01,6]tridecane-13-carboxylate

C16H25NO5 — CID 23254638

IUPACmethyl (1S,5S,8R)-5-(2-methoxy-2-oxoethyl)-7-oxa-6-azatricyclo[6.4.1.01,6]tridecane-13-carboxylate
SMILESCOC(=O)C[C@@H]1CCC[C@]23CCCC[C@@H](ON12)C3C(=O)OC
InChIInChI=1S/C16H25NO5/c1-20-13(18)10-11-6-5-9-16-8-4-3-7-12(22-17(11)16)14(16)15(19)21-2/h11-12,14H,3-10H2,1-2H3/t11-,12+,14?,16-/m0/s1
InChIKeyDDAYMNIPGMNQTD-AKFHSNIYSA-N
MW311.38 g/mol
LogP1.82
Rot. Bonds3

About methyl (1S,5S,8R)-5-(2-methoxy-2-oxoethyl)-7-oxa-6-azatricyclo[6.4.1.01,6]tridecane-13-carboxylate

methyl (1S,5S,8R)-5-(2-methoxy-2-oxoethyl)-7-oxa-6-azatricyclo[6.4.1.01,6]tridecane-13-carboxylate (PubChem CID 23254638) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl (1S,5S,8R)-5-(2-methoxy-2-oxoethyl)-7-oxa-6-azatricyclo[6.4.1.01,6]tridecane-13-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,8R)-5-(2-methoxy-2-oxoethyl)-7-oxa-6-azatricyclo[6.4.1.01,6]tridecane-13-carboxylate
PubChem CID23254638
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Namemethyl (1S,5S,8R)-5-(2-methoxy-2-oxoethyl)-7-oxa-6-azatricyclo[6.4.1.01,6]tridecane-13-carboxylate
SMILESCOC(=O)C[C@@H]1CCC[C@]23CCCC[C@@H](ON12)C3C(=O)OC
InChIInChI=1S/C16H25NO5/c1-20-13(18)10-11-6-5-9-16-8-4-3-7-12(22-17(11)16)14(16)15(19)21-2/h11-12,14H,3-10H2,1-2H3/t11-,12+,14?,16-/m0/s1
InChIKeyDDAYMNIPGMNQTD-AKFHSNIYSA-N
XLogP1.82
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(1S,4S,8S)-6-oxa-5-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate
CID 23254628
ethyl 2-[(1S,5S,6S,9S)-6-(hydroxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-yl]acetate
CID 11312121
methyl 2-[1-(5-oxaspiro[3.5]nonan-8-yl)piperidin-2-yl]acetate
CID 79919281
methyl 2-[1-(1-methylcyclohexanecarbonyl)piperidin-2-yl]acetate
CID 106828161
methyl (3aS,7S)-3-acetyl-7-(2-methoxy-2-oxoethyl)-3a-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 102063222
CID 87065582
CID 87065582
methyl 2-[1-(2-amino-1-methylcyclopentanecarbonyl)piperidin-2-yl]acetate
CID 82768133
methyl 2-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-2-oxoacetate
CID 20713862
methyl 2-(2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl)acetate
CID 11019560
methyl 2-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]acetate
CID 121006441
methyl 2-[1-(2,3-dihydroxypropyl)piperidin-2-yl]acetate
CID 82851116
methyl 2-[1-(dimethylcarbamoyl)piperidin-2-yl]acetate
CID 79154755

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,8R)-5-(2-methoxy-2-oxoethyl)-7-oxa-6-azatricyclo[6.4.1.01,6]tridecane-13-carboxylate?
The IUPAC name of methyl (1S,5S,8R)-5-(2-methoxy-2-oxoethyl)-7-oxa-6-azatricyclo[6.4.1.01,6]tridecane-13-carboxylate (CID 23254638) is methyl (1S,5S,8R)-5-(2-methoxy-2-oxoethyl)-7-oxa-6-azatricyclo[6.4.1.01,6]tridecane-13-carboxylate.
What is the SMILES notation for methyl (1S,5S,8R)-5-(2-methoxy-2-oxoethyl)-7-oxa-6-azatricyclo[6.4.1.01,6]tridecane-13-carboxylate?
The canonical SMILES for methyl (1S,5S,8R)-5-(2-methoxy-2-oxoethyl)-7-oxa-6-azatricyclo[6.4.1.01,6]tridecane-13-carboxylate is COC(=O)C[C@@H]1CCC[C@]23CCCC[C@@H](ON12)C3C(=O)OC.
What is the InChIKey of methyl (1S,5S,8R)-5-(2-methoxy-2-oxoethyl)-7-oxa-6-azatricyclo[6.4.1.01,6]tridecane-13-carboxylate?
The InChIKey is DDAYMNIPGMNQTD-AKFHSNIYSA-N. The full InChI is InChI=1S/C16H25NO5/c1-20-13(18)10-11-6-5-9-16-8-4-3-7-12(22-17(11)16)14(16)15(19)21-2/h11-12,14H,3-10H2,1-2H3/t11-,12+,14?,16-/m0/s1.
What are the key properties of methyl (1S,5S,8R)-5-(2-methoxy-2-oxoethyl)-7-oxa-6-azatricyclo[6.4.1.01,6]tridecane-13-carboxylate?
methyl (1S,5S,8R)-5-(2-methoxy-2-oxoethyl)-7-oxa-6-azatricyclo[6.4.1.01,6]tridecane-13-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,8R)-5-(2-methoxy-2-oxoethyl)-7-oxa-6-azatricyclo[6.4.1.01,6]tridecane-13-carboxylate is sourced from PubChem (CID 23254638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).