(1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

C19H23NO3 — CID 50904111

IUPAC(1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@]23CC[C@@](C)(C(=O)C2=O)C3(C)C)c1
InChIInChI=1S/C19H23NO3/c1-11-8-12(2)10-13(9-11)20-16(23)19-7-6-18(5,17(19,3)4)14(21)15(19)22/h8-10H,6-7H2,1-5H3,(H,20,23)/t18-,19-/m0/s1
InChIKeyREFFJPZEAJQLLE-OALUTQOASA-N
MW313.40 g/mol
LogP3.21
Rot. Bonds2

About (1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

(1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 50904111) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID50904111
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@]23CC[C@@](C)(C(=O)C2=O)C3(C)C)c1
InChIInChI=1S/C19H23NO3/c1-11-8-12(2)10-13(9-11)20-16(23)19-7-6-18(5,17(19,3)4)14(21)15(19)22/h8-10H,6-7H2,1-5H3,(H,20,23)/t18-,19-/m0/s1
InChIKeyREFFJPZEAJQLLE-OALUTQOASA-N
XLogP3.21
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(1R,4S)-N-(2,4-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 98206889
(1S,4R)-N-(2,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 50904114
N-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 4628369
(1R,4R)-N,4,7,7-tetramethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 51861364
(3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6416664
4,7,7-trimethyl-2,3-dioxo-N-[4-(trifluoromethoxy)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 5296584
N-(3,5-dichlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838807
(1S,4S)-4,7,7-trimethyl-2,3-dioxo-N-propan-2-ylbicyclo[2.2.1]heptane-1-carboxamide
CID 2143576
methyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 50938495
1-amino-N-(3,5-dimethylphenyl)cyclopropane-1-carboxamide
CID 65465042
(1R,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 2129737
N-(3-chloro-4-methylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838814

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (CID 50904111) is (1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is Cc1cc(C)cc(NC(=O)[C@]23CC[C@@](C)(C(=O)C2=O)C3(C)C)c1.
What is the InChIKey of (1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is REFFJPZEAJQLLE-OALUTQOASA-N. The full InChI is InChI=1S/C19H23NO3/c1-11-8-12(2)10-13(9-11)20-16(23)19-7-6-18(5,17(19,3)4)14(21)15(19)22/h8-10H,6-7H2,1-5H3,(H,20,23)/t18-,19-/m0/s1.
What are the key properties of (1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
(1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 50904111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).