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

C19H23NO3 — CID 98206889

IUPAC(1R,4S)-N-(2,4-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1ccc(NC(=O)[C@@]23CC[C@](C)(C(=O)C2=O)C3(C)C)c(C)c1
InChIInChI=1S/C19H23NO3/c1-11-6-7-13(12(2)10-11)20-16(23)19-9-8-18(5,17(19,3)4)14(21)15(19)22/h6-7,10H,8-9H2,1-5H3,(H,20,23)/t18-,19-/m1/s1
InChIKeyWZLLWZGAQLZUGQ-RTBURBONSA-N
MW313.40 g/mol
LogP3.21
Rot. Bonds2

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

(1R,4S)-N-(2,4-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98206889) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (1R,4S)-N-(2,4-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S)-N-(2,4-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98206889
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(1R,4S)-N-(2,4-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1ccc(NC(=O)[C@@]23CC[C@](C)(C(=O)C2=O)C3(C)C)c(C)c1
InChIInChI=1S/C19H23NO3/c1-11-6-7-13(12(2)10-11)20-16(23)19-9-8-18(5,17(19,3)4)14(21)15(19)22/h6-7,10H,8-9H2,1-5H3,(H,20,23)/t18-,19-/m1/s1
InChIKeyWZLLWZGAQLZUGQ-RTBURBONSA-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

(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
(1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 50904111
methyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 50938495
(1R,4R)-N,4,7,7-tetramethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 51861364
1-amino-N-(2,4-dimethylphenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119670578
N-(2,4-dimethylphenyl)-4-methylpiperidine-4-carboxamide
CID 63121544
(3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6416664
(4-methylphenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 4861679
N,N'-bis(2,4-dimethylphenyl)oxamide
CID 3416969
(1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide
CID 98142894
1-N-(2,4-dimethylphenyl)-1-N',1-N'-diethylcyclopropane-1,1-dicarboxamide
CID 108979061

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-(2,4-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4S)-N-(2,4-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (CID 98206889) is (1R,4S)-N-(2,4-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4S)-N-(2,4-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4S)-N-(2,4-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is Cc1ccc(NC(=O)[C@@]23CC[C@](C)(C(=O)C2=O)C3(C)C)c(C)c1.
What is the InChIKey of (1R,4S)-N-(2,4-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is WZLLWZGAQLZUGQ-RTBURBONSA-N. The full InChI is InChI=1S/C19H23NO3/c1-11-6-7-13(12(2)10-11)20-16(23)19-9-8-18(5,17(19,3)4)14(21)15(19)22/h6-7,10H,8-9H2,1-5H3,(H,20,23)/t18-,19-/m1/s1.
What are the key properties of (1R,4S)-N-(2,4-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
(1R,4S)-N-(2,4-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 (1R,4S)-N-(2,4-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98206889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).