ethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate

C19H23NO4 — CID 149067445

IUPACethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate
SMILESCCOC(=O)N1C2CC(OC(=O)c3ccccc3)CC1[C@@H]1CC[C@H]21
InChIInChI=1S/C19H23NO4/c1-2-23-19(22)20-16-10-13(11-17(20)15-9-8-14(15)16)24-18(21)12-6-4-3-5-7-12/h3-7,13-17H,2,8-11H2,1H3/t13?,14-,15+,16?,17?
InChIKeyQNCWLIYDRZTXHV-HXGYVLDSSA-N
MW329.40 g/mol
LogP3.24
Rot. Bonds3

About ethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate

ethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate (PubChem CID 149067445) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate
PubChem CID149067445
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nameethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate
SMILESCCOC(=O)N1C2CC(OC(=O)c3ccccc3)CC1[C@@H]1CC[C@H]21
InChIInChI=1S/C19H23NO4/c1-2-23-19(22)20-16-10-13(11-17(20)15-9-8-14(15)16)24-18(21)12-6-4-3-5-7-12/h3-7,13-17H,2,8-11H2,1H3/t13?,14-,15+,16?,17?
InChIKeyQNCWLIYDRZTXHV-HXGYVLDSSA-N
XLogP3.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate with MolForge

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Related Compounds

ethyl 4-benzoyloxy-2-methyl-6-(3-methyloxiran-2-yl)piperidine-1-carboxylate
CID 126668338
[(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate
CID 126652663
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
(4-methoxycyclohexyl) benzoate
CID 101493670
[(2R,5S)-10-methyl-10-azatricyclo[4.3.1.02,5]decan-8-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 163553405
[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571
CID 158970570
CID 158970570
[(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 58035468
(3-methoxycarbonylcyclopentyl) benzoate
CID 135191852
propan-2-yl 4-benzoyloxypiperidine-1-carboxylate
CID 143813196
bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane
CID 70377044
[(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate
CID 59834848

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate?
The IUPAC name of ethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate (CID 149067445) is ethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate?
The canonical SMILES for ethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate is CCOC(=O)N1C2CC(OC(=O)c3ccccc3)CC1[C@@H]1CC[C@H]21.
What is the InChIKey of ethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate?
The InChIKey is QNCWLIYDRZTXHV-HXGYVLDSSA-N. The full InChI is InChI=1S/C19H23NO4/c1-2-23-19(22)20-16-10-13(11-17(20)15-9-8-14(15)16)24-18(21)12-6-4-3-5-7-12/h3-7,13-17H,2,8-11H2,1H3/t13?,14-,15+,16?,17?.
What are the key properties of ethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate?
ethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate is sourced from PubChem (CID 149067445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).