(1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C15H15NO4 — CID 11894679

IUPAC(1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1ccc(O)cc1)[C@@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2
InChIInChI=1S/C15H15NO4/c17-9-3-1-8(2-4-9)16-14(18)12-7-5-10-11(6-7)20-15(19)13(10)12/h1-4,7,10-13,17H,5-6H2,(H,16,18)/t7-,10+,11-,12-,13+/m1/s1
InChIKeyYENGWQFRGSMEOS-UYYQOPGSSA-N
MW273.29 g/mol
LogP1.53
Rot. Bonds2

About (1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

(1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 11894679) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is (1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID11894679
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name(1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1ccc(O)cc1)[C@@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2
InChIInChI=1S/C15H15NO4/c17-9-3-1-8(2-4-9)16-14(18)12-7-5-10-11(6-7)20-15(19)13(10)12/h1-4,7,10-13,17H,5-6H2,(H,16,18)/t7-,10+,11-,12-,13+/m1/s1
InChIKeyYENGWQFRGSMEOS-UYYQOPGSSA-N
XLogP1.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98072531
(1S,3S,6S,7R,9S)-N-(4-iodophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22525375
(1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98224531
(1R,3S,6R,7R,9R)-N-(4-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7438040
(1R,3R,6S,7R,9S)-N-(4-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11904346
(1R,3S,6R,7S,9R)-N-(3,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 99726056
(1R,3S,6R,7S,9S)-N-[4-(4-bromophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 99726041
(1R,3S,6R,7R,9R)-N-[4-(4-chlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2221876
(1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11906338
(1R,3R,6S,7S,9S)-N-[4-[(4-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 21174762
propan-2-yl 4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)amino]benzoate
CID 2965829
propan-2-yl 4-[[(1S,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 98185675

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 11894679) is (1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is O=C(Nc1ccc(O)cc1)[C@@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2.
What is the InChIKey of (1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is YENGWQFRGSMEOS-UYYQOPGSSA-N. The full InChI is InChI=1S/C15H15NO4/c17-9-3-1-8(2-4-9)16-14(18)12-7-5-10-11(6-7)20-15(19)13(10)12/h1-4,7,10-13,17H,5-6H2,(H,16,18)/t7-,10+,11-,12-,13+/m1/s1.
What are the key properties of (1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 273.29 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 11894679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).