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

C16H15NO4 — CID 805880

IUPAC(1R,5S,6S,7S)-6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESC[C@@]1(C(=O)O)[C@@H]2C=C[C@@]3(CN(c4ccccc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C16H15NO4/c1-15(14(19)20)11-7-8-16(21-11)9-17(13(18)12(15)16)10-5-3-2-4-6-10/h2-8,11-12H,9H2,1H3,(H,19,20)/t11-,12-,15+,16-/m0/s1
InChIKeySHILXQQNBXOABD-RKLWJJNISA-N
MW285.30 g/mol
LogP1.45
Rot. Bonds2

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

(1R,5S,6S,7S)-6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 805880) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is (1R,5S,6S,7S)-6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,6S,7S)-6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID805880
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name(1R,5S,6S,7S)-6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESC[C@@]1(C(=O)O)[C@@H]2C=C[C@@]3(CN(c4ccccc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C16H15NO4/c1-15(14(19)20)11-7-8-16(21-11)9-17(13(18)12(15)16)10-5-3-2-4-6-10/h2-8,11-12H,9H2,1H3,(H,19,20)/t11-,12-,15+,16-/m0/s1
InChIKeySHILXQQNBXOABD-RKLWJJNISA-N
XLogP1.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5S,6S,7S)-6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid with MolForge

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Related Compounds

(1R,5S,6S,7S)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 2053501
(1R,5R,6R,7R)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124717733
(1R)-N-(3,4-dimethoxyphenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176521291
(1R,5R,6S,7R)-4-oxo-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 124867371
(1R,5R,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 906444
(1R,5S,6R,7S)-4-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41008462
(1R,5S,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 906938
(1R,5R,6S,7R)-4-oxo-3-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 99975429
(3S)-4,4-dimethyl-3-(methylamino)-1-phenylpyrrolidin-2-one
CID 101461396
(1S,5S,6R,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23314794
ethyl 3-[[(1S,5S,6R,7R)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
CID 41008962
ethyl 3-[[(1R,5R,6S,7R)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
CID 124577616

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,7S)-6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (1R,5S,6S,7S)-6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 805880) is (1R,5S,6S,7S)-6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5S,6S,7S)-6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1R,5S,6S,7S)-6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is C[C@@]1(C(=O)O)[C@@H]2C=C[C@@]3(CN(c4ccccc4)C(=O)[C@@H]13)O2.
What is the InChIKey of (1R,5S,6S,7S)-6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is SHILXQQNBXOABD-RKLWJJNISA-N. The full InChI is InChI=1S/C16H15NO4/c1-15(14(19)20)11-7-8-16(21-11)9-17(13(18)12(15)16)10-5-3-2-4-6-10/h2-8,11-12H,9H2,1H3,(H,19,20)/t11-,12-,15+,16-/m0/s1.
What are the key properties of (1R,5S,6S,7S)-6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1R,5S,6S,7S)-6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,7S)-6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 805880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).