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

C13H17NO4 — CID 23350505

IUPACmethyl (1R,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C=C[C@@]3(CN(C(C)C)C(=O)[C@@H]13)O2
InChIInChI=1S/C13H17NO4/c1-7(2)14-6-13-5-4-8(18-13)9(12(16)17-3)10(13)11(14)15/h4-5,7-10H,6H2,1-3H3/t8-,9+,10-,13+/m1/s1
InChIKeyJRWQJZGOGNTXGY-COMAGPEQSA-N
MW251.28 g/mol
LogP0.35
Rot. Bonds2

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

methyl (1R,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 23350505) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl (1R,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID23350505
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl (1R,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C=C[C@@]3(CN(C(C)C)C(=O)[C@@H]13)O2
InChIInChI=1S/C13H17NO4/c1-7(2)14-6-13-5-4-8(18-13)9(12(16)17-3)10(13)11(14)15/h4-5,7-10H,6H2,1-3H3/t8-,9+,10-,13+/m1/s1
InChIKeyJRWQJZGOGNTXGY-COMAGPEQSA-N
XLogP0.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (1S,5R,6S,7R)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11874809
methyl (1S,5S,6R,7R)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7083172
methyl (1S,5R,6S,7R)-3-[(1R)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11907332
methyl (1S,5R,6R,7R)-3-[(1R)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 1293030
(1S,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7088469
methyl (1S,5S,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23306900
methyl (1R,5S,6R,7R)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 99720338
methyl 3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3154639
methyl (1R,5S,6S,7R)-3-[(2S)-2,3-dihydroxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124789251
methyl (1R,5S,6R,7S)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11875259
methyl (1S,5S,6S,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23306219
methyl (1S,5R,6R,7S)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310376

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of methyl (1R,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 23350505) is methyl (1R,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for methyl (1R,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for methyl (1R,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is COC(=O)[C@H]1[C@H]2C=C[C@@]3(CN(C(C)C)C(=O)[C@@H]13)O2.
What is the InChIKey of methyl (1R,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is JRWQJZGOGNTXGY-COMAGPEQSA-N. The full InChI is InChI=1S/C13H17NO4/c1-7(2)14-6-13-5-4-8(18-13)9(12(16)17-3)10(13)11(14)15/h4-5,7-10H,6H2,1-3H3/t8-,9+,10-,13+/m1/s1.
What are the key properties of methyl (1R,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
methyl (1R,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 23350505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).