ethyl 2-[(1S,5S,6S,9S)-6-(hydroxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-yl]acetate

C15H25NO4 — CID 11312121

IUPACethyl 2-[(1S,5S,6S,9S)-6-(hydroxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCC[C@@]23CCC[C@@H]2[C@@H](CO)ON13
InChIInChI=1S/C15H25NO4/c1-2-19-14(18)9-11-5-3-7-15-8-4-6-12(15)13(10-17)20-16(11)15/h11-13,17H,2-10H2,1H3/t11-,12+,13+,15+/m0/s1
InChIKeyHTYMDMWNACLKIS-KYEXWDHISA-N
MW283.37 g/mol
LogP1.64
Rot. Bonds4

About ethyl 2-[(1S,5S,6S,9S)-6-(hydroxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-yl]acetate

ethyl 2-[(1S,5S,6S,9S)-6-(hydroxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-yl]acetate (PubChem CID 11312121) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is ethyl 2-[(1S,5S,6S,9S)-6-(hydroxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,5S,6S,9S)-6-(hydroxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-yl]acetate
PubChem CID11312121
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nameethyl 2-[(1S,5S,6S,9S)-6-(hydroxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCC[C@@]23CCC[C@@H]2[C@@H](CO)ON13
InChIInChI=1S/C15H25NO4/c1-2-19-14(18)9-11-5-3-7-15-8-4-6-12(15)13(10-17)20-16(11)15/h11-13,17H,2-10H2,1H3/t11-,12+,13+,15+/m0/s1
InChIKeyHTYMDMWNACLKIS-KYEXWDHISA-N
XLogP1.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1S,5S,6S,9S)-6-(hydroxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-1-methylpiperidin-2-yl]acetate
CID 66591598
methyl (1S,5S,8R)-5-(2-methoxy-2-oxoethyl)-7-oxa-6-azatricyclo[6.4.1.01,6]tridecane-13-carboxylate
CID 23254638
methyl 2-[(1S,4S,8S)-6-oxa-5-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate
CID 23254628
ethyl 3-[2-(2-ethoxy-2-oxoethyl)pyrrolidin-1-yl]-3-oxopropanoate
CID 139663966
ethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate
CID 95170239
ethyl 2-(azocan-5-yl)acetate
CID 123423074
ethyl 2-[(4S,5S)-7-hydroxy-1-oxaspiro[4.5]decan-4-yl]acetate
CID 102298649
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
trans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate
CID 14958532
ethyl 2-[(2R,5R)-7-oxo-1-azabicyclo[3.2.0]heptan-2-yl]acetate
CID 11735742
ethyl 2-(1-oxaspiro[4.5]decan-8-yl)acetate
CID 69067707
ethyl 2-[(2R,3R,3aR,5aR,6S,9aS)-6-hydroxy-3-methyl-2,3,3a,4,5,5a,6,7,8,9-decahydro-1H-cyclopenta[i]inden-2-yl]acetate
CID 11572720

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,5S,6S,9S)-6-(hydroxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-yl]acetate?
The IUPAC name of ethyl 2-[(1S,5S,6S,9S)-6-(hydroxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-yl]acetate (CID 11312121) is ethyl 2-[(1S,5S,6S,9S)-6-(hydroxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,5S,6S,9S)-6-(hydroxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,5S,6S,9S)-6-(hydroxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-yl]acetate is CCOC(=O)C[C@@H]1CCC[C@@]23CCC[C@@H]2[C@@H](CO)ON13.
What is the InChIKey of ethyl 2-[(1S,5S,6S,9S)-6-(hydroxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-yl]acetate?
The InChIKey is HTYMDMWNACLKIS-KYEXWDHISA-N. The full InChI is InChI=1S/C15H25NO4/c1-2-19-14(18)9-11-5-3-7-15-8-4-6-12(15)13(10-17)20-16(11)15/h11-13,17H,2-10H2,1H3/t11-,12+,13+,15+/m0/s1.
What are the key properties of ethyl 2-[(1S,5S,6S,9S)-6-(hydroxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-yl]acetate?
ethyl 2-[(1S,5S,6S,9S)-6-(hydroxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-yl]acetate has a molecular weight of 283.37 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,5S,6S,9S)-6-(hydroxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-yl]acetate is sourced from PubChem (CID 11312121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).