(1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C16H17NO3 — CID 7438030

IUPAC(1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@H]3C2
InChIInChI=1S/C16H17NO3/c1-8-4-2-3-5-11(8)17-15(18)13-9-6-10-12(7-9)20-16(19)14(10)13/h2-5,9-10,12-14H,6-7H2,1H3,(H,17,18)/t9-,10+,12+,13-,14-/m1/s1
InChIKeyQGSMWRQKUVDRLQ-JPKGWIMLSA-N
MW271.32 g/mol
LogP2.13
Rot. Bonds2

About (1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

(1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 7438030) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID7438030
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@H]3C2
InChIInChI=1S/C16H17NO3/c1-8-4-2-3-5-11(8)17-15(18)13-9-6-10-12(7-9)20-16(19)14(10)13/h2-5,9-10,12-14H,6-7H2,1H3,(H,17,18)/t9-,10+,12+,13-,14-/m1/s1
InChIKeyQGSMWRQKUVDRLQ-JPKGWIMLSA-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

N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 6497077
(1R,3R,6R,7S,9R)-N-(2,6-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22524899
(1S,3R,6S,7R,9S)-N-(2-ethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98330100
(1R,3S,6R,7R,9R)-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 9057708
(1R,3R,6S,7S,9S)-N-(3-chloro-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 21174750
(1R,3S,6S,7R,9R)-N-(4-bromo-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124715205
(1R,3S,6R,7R,9R)-N-(2-ethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 9067289
(1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98224531
(1R,3R,6S,7R,9R)-N-(2-hydroxy-5-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11899881
(1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2237262
N-(3,5-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 6497078
(1R,3S,6R,7R,9R)-N-(3-chloro-4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 1262120

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 7438030) is (1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is Cc1ccccc1NC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@H]3C2.
What is the InChIKey of (1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is QGSMWRQKUVDRLQ-JPKGWIMLSA-N. The full InChI is InChI=1S/C16H17NO3/c1-8-4-2-3-5-11(8)17-15(18)13-9-6-10-12(7-9)20-16(19)14(10)13/h2-5,9-10,12-14H,6-7H2,1H3,(H,17,18)/t9-,10+,12+,13-,14-/m1/s1.
What are the key properties of (1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,3S,6R,7R,9R)-N-(2-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 (1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 7438030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).