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

C16H17NO3 — CID 98224531

IUPAC(1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2[C@H]3C[C@@H]4[C@@H]2C(=O)O[C@@H]4C3)cc1
InChIInChI=1S/C16H17NO3/c1-8-2-4-10(5-3-8)17-15(18)13-9-6-11-12(7-9)20-16(19)14(11)13/h2-5,9,11-14H,6-7H2,1H3,(H,17,18)/t9-,11-,12+,13+,14-/m0/s1
InChIKeyKNEJBUOSBFPCIE-RORMEEMCSA-N
MW271.32 g/mol
LogP2.13
Rot. Bonds2

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

(1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 98224531) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID98224531
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2[C@H]3C[C@@H]4[C@@H]2C(=O)O[C@@H]4C3)cc1
InChIInChI=1S/C16H17NO3/c1-8-2-4-10(5-3-8)17-15(18)13-9-6-11-12(7-9)20-16(19)14(11)13/h2-5,9,11-14H,6-7H2,1H3,(H,17,18)/t9-,11-,12+,13+,14-/m0/s1
InChIKeyKNEJBUOSBFPCIE-RORMEEMCSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11906338
(1S,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98072531
(1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11894679
(1S,3S,6S,7R,9S)-N-(4-iodophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22525375
N-(3,5-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 6497078
(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,3R,6R,7R,9R)-N-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124721865
(1R,3R,6S,7R,9R)-N-[4-(3,5-dimethylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11893792
N-[4-(3,5-dimethylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 3693224
(1S,3S,6S,7S,9R)-N-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 28875251
ethyl 4-[[(1R,3R,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 51704920

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 98224531) is (1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is Cc1ccc(NC(=O)[C@@H]2[C@H]3C[C@@H]4[C@@H]2C(=O)O[C@@H]4C3)cc1.
What is the InChIKey of (1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is KNEJBUOSBFPCIE-RORMEEMCSA-N. The full InChI is InChI=1S/C16H17NO3/c1-8-2-4-10(5-3-8)17-15(18)13-9-6-11-12(7-9)20-16(19)14(11)13/h2-5,9,11-14H,6-7H2,1H3,(H,17,18)/t9-,11-,12+,13+,14-/m0/s1.
What are the key properties of (1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 271.32 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 98224531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).