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

C17H17NO5 — CID 23310371

IUPACmethyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-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(c4ccc(OC)cc4)C(=O)[C@H]13)O2
InChIInChI=1S/C17H17NO5/c1-21-11-5-3-10(4-6-11)18-9-17-8-7-12(23-17)13(16(20)22-2)14(17)15(18)19/h3-8,12-14H,9H2,1-2H3/t12-,13+,14-,17+/m0/s1
InChIKeyQYMZHOGQALMWHM-QDEZUTFSSA-N
MW315.33 g/mol
LogP1.15
Rot. Bonds3

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

methyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 23310371) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is methyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID23310371
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Namemethyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-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(c4ccc(OC)cc4)C(=O)[C@H]13)O2
InChIInChI=1S/C17H17NO5/c1-21-11-5-3-10(4-6-11)18-9-17-8-7-12(23-17)13(16(20)22-2)14(17)15(18)19/h3-8,12-14H,9H2,1-2H3/t12-,13+,14-,17+/m0/s1
InChIKeyQYMZHOGQALMWHM-QDEZUTFSSA-N
XLogP1.15
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-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,6R,7S)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310376
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 (1R,5S,6R,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23350413
methyl (1S,5R,6S,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11870098
propan-2-yl (1S,5S,6S,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6953902
propan-2-yl (1S,5R,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 154808652
propan-2-yl (1S,5R,6R,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310370
propan-2-yl (1S,5R,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 754366
(1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98861271
(1S,5S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70680850
(1S,5R,6S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41025406
benzyl (1S,5S,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6575571

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of methyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 23310371) is methyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for methyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for methyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-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(c4ccc(OC)cc4)C(=O)[C@H]13)O2.
What is the InChIKey of methyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is QYMZHOGQALMWHM-QDEZUTFSSA-N. The full InChI is InChI=1S/C17H17NO5/c1-21-11-5-3-10(4-6-11)18-9-17-8-7-12(23-17)13(16(20)22-2)14(17)15(18)19/h3-8,12-14H,9H2,1-2H3/t12-,13+,14-,17+/m0/s1.
What are the key properties of methyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
methyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 315.33 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 23310371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).