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

C17H21NO3 — CID 98137952

IUPAC(1R,4S)-N-(2-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCOc1ccccc1NC(=O)[C@]12CC[C@@H](C1)C(C)(C)C2=O
InChIInChI=1S/C17H21NO3/c1-16(2)11-8-9-17(10-11,14(16)19)15(20)18-12-6-4-5-7-13(12)21-3/h4-7,11H,8-10H2,1-3H3,(H,18,20)/t11-,17+/m0/s1
InChIKeyZCNVYVBNYBNKPW-APPDUMDISA-N
MW287.36 g/mol
LogP3.03
Rot. Bonds3

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

(1R,4S)-N-(2-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98137952) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (1R,4S)-N-(2-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S)-N-(2-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98137952
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(1R,4S)-N-(2-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCOc1ccccc1NC(=O)[C@]12CC[C@@H](C1)C(C)(C)C2=O
InChIInChI=1S/C17H21NO3/c1-16(2)11-8-9-17(10-11,14(16)19)15(20)18-12-6-4-5-7-13(12)21-3/h4-7,11H,8-10H2,1-3H3,(H,18,20)/t11-,17+/m0/s1
InChIKeyZCNVYVBNYBNKPW-APPDUMDISA-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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Related Compounds

(1S,4S)-N-[3-[[(1R,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 2129761
(1R,4S)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98138048
methyl 2-[[(1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 50903596
methyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 906543
2-hydroxy-N-(2-methoxyphenyl)cyclopentane-1-carboxamide
CID 110013580
(1R,4S)-3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 98137589
N-(2-methoxyphenyl)-1-thiophen-2-ylcyclopentane-1-carboxamide
CID 42435562
1-N-cyclopropyl-1-N'-(2-methoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108970708
N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 18858651
N'-(2-methoxybenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide
CID 4728572
1-cyano-N-(2-methoxyphenyl)cyclobutane-1-carboxamide
CID 78994745
2-(1-aminocyclohexyl)-N-(2-methoxyphenyl)acetamide
CID 64685514

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-(2-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4S)-N-(2-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 98137952) is (1R,4S)-N-(2-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4S)-N-(2-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4S)-N-(2-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is COc1ccccc1NC(=O)[C@]12CC[C@@H](C1)C(C)(C)C2=O.
What is the InChIKey of (1R,4S)-N-(2-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is ZCNVYVBNYBNKPW-APPDUMDISA-N. The full InChI is InChI=1S/C17H21NO3/c1-16(2)11-8-9-17(10-11,14(16)19)15(20)18-12-6-4-5-7-13(12)21-3/h4-7,11H,8-10H2,1-3H3,(H,18,20)/t11-,17+/m0/s1.
What are the key properties of (1R,4S)-N-(2-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
(1R,4S)-N-(2-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,4S)-N-(2-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98137952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).