(1R,4R)-N-(4-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

C17H21NO3 — CID 830402

IUPAC(1R,4R)-N-(4-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCOc1ccc(NC(=O)[C@]23CC[C@H](C2)C(C)(C)C3=O)cc1
InChIInChI=1S/C17H21NO3/c1-16(2)11-8-9-17(10-11,14(16)19)15(20)18-12-4-6-13(21-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,18,20)/t11-,17-/m1/s1
InChIKeyPXUPNEAAYWRJDZ-PIGZYNQJSA-N
MW287.36 g/mol
LogP3.03
Rot. Bonds3

About (1R,4R)-N-(4-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

(1R,4R)-N-(4-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 830402) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (1R,4R)-N-(4-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4R)-N-(4-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID830402
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(1R,4R)-N-(4-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCOc1ccc(NC(=O)[C@]23CC[C@H](C2)C(C)(C)C3=O)cc1
InChIInChI=1S/C17H21NO3/c1-16(2)11-8-9-17(10-11,14(16)19)15(20)18-12-4-6-13(21-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,18,20)/t11-,17-/m1/s1
InChIKeyPXUPNEAAYWRJDZ-PIGZYNQJSA-N
XLogP3.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-N-(4-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4R)-N-(4-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 830402) is (1R,4R)-N-(4-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4R)-N-(4-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4R)-N-(4-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is COc1ccc(NC(=O)[C@]23CC[C@H](C2)C(C)(C)C3=O)cc1.
What is the InChIKey of (1R,4R)-N-(4-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is PXUPNEAAYWRJDZ-PIGZYNQJSA-N. The full InChI is InChI=1S/C17H21NO3/c1-16(2)11-8-9-17(10-11,14(16)19)15(20)18-12-4-6-13(21-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,18,20)/t11-,17-/m1/s1.
What are the key properties of (1R,4R)-N-(4-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
(1R,4R)-N-(4-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-N-(4-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 830402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).