ethyl (1R,5S,6S,7S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C16H21NO5 — CID 1085867

IUPACethyl (1R,5S,6S,7S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(C[C@@H]4CCCO4)C(=O)[C@@H]13)O2
InChIInChI=1S/C16H21NO5/c1-2-20-15(19)12-11-5-6-16(22-11)9-17(14(18)13(12)16)8-10-4-3-7-21-10/h5-6,10-13H,2-4,7-9H2,1H3/t10-,11-,12+,13+,16-/m0/s1
InChIKeyXEPQPPSBVXFJOA-WKIHFJMMSA-N
MW307.35 g/mol
LogP0.51
Rot. Bonds4

About ethyl (1R,5S,6S,7S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

ethyl (1R,5S,6S,7S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 1085867) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl (1R,5S,6S,7S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,6S,7S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID1085867
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nameethyl (1R,5S,6S,7S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(C[C@@H]4CCCO4)C(=O)[C@@H]13)O2
InChIInChI=1S/C16H21NO5/c1-2-20-15(19)12-11-5-6-16(22-11)9-17(14(18)13(12)16)8-10-4-3-7-21-10/h5-6,10-13H,2-4,7-9H2,1H3/t10-,11-,12+,13+,16-/m0/s1
InChIKeyXEPQPPSBVXFJOA-WKIHFJMMSA-N
XLogP0.51
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (1R,5S,6S,7S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Related Compounds

ethyl (1R,5S,6S,7R)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124723753
2-methylpropyl (1S,5R,6S,7R)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 908140
propan-2-yl (1S,5R,6R,7S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23351579
propan-2-yl (1R,5S,6S,7R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 99719518
(1S)-4-oxo-3-(oxolan-2-ylmethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176540076
ethyl (1S,5R,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 663450
ethyl (1R,5R,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100966764
ethyl (1R,5S,6S,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98148416
ethyl (1S,5R,6S,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 51422139
ethyl (1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 752528
ethyl (1R,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124837326
ethyl 3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3154597

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,6S,7S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of ethyl (1R,5S,6S,7S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 1085867) is ethyl (1R,5S,6S,7S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for ethyl (1R,5S,6S,7S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for ethyl (1R,5S,6S,7S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCOC(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(C[C@@H]4CCCO4)C(=O)[C@@H]13)O2.
What is the InChIKey of ethyl (1R,5S,6S,7S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is XEPQPPSBVXFJOA-WKIHFJMMSA-N. The full InChI is InChI=1S/C16H21NO5/c1-2-20-15(19)12-11-5-6-16(22-11)9-17(14(18)13(12)16)8-10-4-3-7-21-10/h5-6,10-13H,2-4,7-9H2,1H3/t10-,11-,12+,13+,16-/m0/s1.
What are the key properties of ethyl (1R,5S,6S,7S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
ethyl (1R,5S,6S,7S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,6S,7S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 1085867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).