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

C19H23NO2 — CID 98085454

IUPAC(1R,4S)-N-(3-acetylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1cccc(C(C)=O)c1)C2
InChIInChI=1S/C19H23NO2/c1-12(21)14-6-5-7-16(10-14)20-17(22)19-9-8-15(11-19)18(3,4)13(19)2/h5-7,10,15H,2,8-9,11H2,1,3-4H3,(H,20,22)/t15-,19+/m0/s1
InChIKeyILQSEBPZWDXUTJ-HNAYVOBHSA-N
MW297.40 g/mol
LogP4.21
Rot. Bonds3

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

(1R,4S)-N-(3-acetylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98085454) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (1R,4S)-N-(3-acetylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S)-N-(3-acetylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98085454
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(1R,4S)-N-(3-acetylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1cccc(C(C)=O)c1)C2
InChIInChI=1S/C19H23NO2/c1-12(21)14-6-5-7-16(10-14)20-17(22)19-9-8-15(11-19)18(3,4)13(19)2/h5-7,10,15H,2,8-9,11H2,1,3-4H3,(H,20,22)/t15-,19+/m0/s1
InChIKeyILQSEBPZWDXUTJ-HNAYVOBHSA-N
XLogP4.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 2972478
(1S,4S)-N-(4-iodophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 7366961
(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)-3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 98137589
methyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 906543
methyl 2-[[(1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 50903596
(1R,4R)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 135956704
1-N'-(3-acetamidophenyl)-1-N-(3-acetylphenyl)cyclopropane-1,1-dicarboxamide
CID 108983396
N-(3-acetylphenyl)-1-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 110423595
N-(3-acetylphenyl)-1-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 110439373
N-(3-acetylphenyl)-2-hydroxycyclopentane-1-carboxamide
CID 110013625
N-(3-acetylphenyl)-1-(2-fluorophenyl)cyclobutane-1-carboxamide
CID 110438589

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-(3-acetylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4S)-N-(3-acetylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide (CID 98085454) is (1R,4S)-N-(3-acetylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4S)-N-(3-acetylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4S)-N-(3-acetylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide is C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1cccc(C(C)=O)c1)C2.
What is the InChIKey of (1R,4S)-N-(3-acetylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is ILQSEBPZWDXUTJ-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H23NO2/c1-12(21)14-6-5-7-16(10-14)20-17(22)19-9-8-15(11-19)18(3,4)13(19)2/h5-7,10,15H,2,8-9,11H2,1,3-4H3,(H,20,22)/t15-,19+/m0/s1.
What are the key properties of (1R,4S)-N-(3-acetylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
(1R,4S)-N-(3-acetylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 297.40 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-(3-acetylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98085454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).