N-tert-butyl-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

C14H21NO3 — CID 18834346

IUPACN-tert-butyl-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC(C)(C)NC(=O)C12CCC(C(=O)C1=O)C2(C)C
InChIInChI=1S/C14H21NO3/c1-12(2,3)15-11(18)14-7-6-8(13(14,4)5)9(16)10(14)17/h8H,6-7H2,1-5H3,(H,15,18)
InChIKeyRFSXMPOCAHZIRD-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.48
Rot. Bonds1

About N-tert-butyl-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

N-tert-butyl-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 18834346) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-tert-butyl-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID18834346
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC NameN-tert-butyl-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC(C)(C)NC(=O)C12CCC(C(=O)C1=O)C2(C)C
InChIInChI=1S/C14H21NO3/c1-12(2,3)15-11(18)14-7-6-8(13(14,4)5)9(16)10(14)17/h8H,6-7H2,1-5H3,(H,15,18)
InChIKeyRFSXMPOCAHZIRD-UHFFFAOYSA-N
XLogP1.48
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-tert-butyl-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (CID 18834346) is N-tert-butyl-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-tert-butyl-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is CC(C)(C)NC(=O)C12CCC(C(=O)C1=O)C2(C)C.
What is the InChIKey of N-tert-butyl-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is RFSXMPOCAHZIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-12(2,3)15-11(18)14-7-6-8(13(14,4)5)9(16)10(14)17/h8H,6-7H2,1-5H3,(H,15,18).
What are the key properties of N-tert-butyl-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
N-tert-butyl-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 251.33 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 18834346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).