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

C11H15NO3 — CID 2129737

IUPAC(1R,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C(N)=O)CC[C@@]1(C)C(=O)C2=O
InChIInChI=1S/C11H15NO3/c1-9(2)10(3)4-5-11(9,8(12)15)7(14)6(10)13/h4-5H2,1-3H3,(H2,12,15)/t10-,11+/m0/s1
InChIKeyAIIWBFBLBSNDKB-WDEREUQCSA-N
MW209.24 g/mol
LogP0.44
Rot. Bonds1

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

(1R,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 2129737) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is (1R,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID2129737
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name(1R,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C(N)=O)CC[C@@]1(C)C(=O)C2=O
InChIInChI=1S/C11H15NO3/c1-9(2)10(3)4-5-11(9,8(12)15)7(14)6(10)13/h4-5H2,1-3H3,(H2,12,15)/t10-,11+/m0/s1
InChIKeyAIIWBFBLBSNDKB-WDEREUQCSA-N
XLogP0.44
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.44
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,5R)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
CID 98135698
(1R,4R)-N,4,7,7-tetramethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 51861364
(1R,4R)-N,N,4,7,7-pentamethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 51861366
(1S,4S)-4,7,7-trimethyl-2,3-dioxo-N-propan-2-ylbicyclo[2.2.1]heptane-1-carboxamide
CID 2143576
1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2,3-dione;hydrochloride
CID 44668130
(1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 50904111
(4-methylphenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 4861679
(1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide
CID 98142894
1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 4861636
(1R,4S)-N-(2,4-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 98206889
N-[(4-fluorophenyl)methyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 18858625
(1R,4S)-N-[(4-fluorophenyl)methyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 98085887

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (CID 2129737) is (1R,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@]2(C(N)=O)CC[C@@]1(C)C(=O)C2=O.
What is the InChIKey of (1R,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is AIIWBFBLBSNDKB-WDEREUQCSA-N. The full InChI is InChI=1S/C11H15NO3/c1-9(2)10(3)4-5-11(9,8(12)15)7(14)6(10)13/h4-5H2,1-3H3,(H2,12,15)/t10-,11+/m0/s1.
What are the key properties of (1R,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
(1R,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 209.24 g/mol, XLogP of 0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 2129737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).