N-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide

C17H18ClNO4 — CID 4730804

IUPACN-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cccc(Cl)c3)(C(=O)OC1=O)C2(C)C
InChIInChI=1S/C17H18ClNO4/c1-15(2)16(3)7-8-17(15,14(22)23-13(16)21)12(20)19-11-6-4-5-10(18)9-11/h4-6,9H,7-8H2,1-3H3,(H,19,20)
InChIKeyIXWNWNUBCICOFH-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.17
Rot. Bonds2

About N-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide

N-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide (PubChem CID 4730804) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
PubChem CID4730804
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC NameN-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cccc(Cl)c3)(C(=O)OC1=O)C2(C)C
InChIInChI=1S/C17H18ClNO4/c1-15(2)16(3)7-8-17(15,14(22)23-13(16)21)12(20)19-11-6-4-5-10(18)9-11/h4-6,9H,7-8H2,1-3H3,(H,19,20)
InChIKeyIXWNWNUBCICOFH-UHFFFAOYSA-N
XLogP3.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide with MolForge

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Related Compounds

N-(3-chlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838850
(1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6543960
N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 23945554
N-(3,5-dichlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838807
(1R,5S)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 95370832
1-[(3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096058
N-(3-chlorophenyl)-3-methylpiperidine-3-carboxamide
CID 63132655
(3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6416664
1-N'-(3-acetylphenyl)-1-N-(3-chlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982529
N-(3-chloro-4-methylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838814
(1R,4S,6S)-6-bromo-N-(3-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98144367
(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
CID 98135698

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide (CID 4730804) is N-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide is CC12CCC(C(=O)Nc3cccc(Cl)c3)(C(=O)OC1=O)C2(C)C.
What is the InChIKey of N-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The InChIKey is IXWNWNUBCICOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-15(2)16(3)7-8-17(15,14(22)23-13(16)21)12(20)19-11-6-4-5-10(18)9-11/h4-6,9H,7-8H2,1-3H3,(H,19,20).
What are the key properties of N-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
N-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide has a molecular weight of 335.79 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide is sourced from PubChem (CID 4730804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).