N-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl]-2,2-dimethylpropanamide

C14H19NO5 — CID 15282235

IUPACN-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC[C@]12CC[C@H](O1)[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C14H19NO5/c1-13(2,3)12(18)15-6-14-5-4-7(20-14)8-9(14)11(17)19-10(8)16/h7-9H,4-6H2,1-3H3,(H,15,18)/t7-,8-,9+,14-/m0/s1
InChIKeyBSWSJVMFUHCYLY-GMAGZHIISA-N
MW281.31 g/mol
LogP0.40
Rot. Bonds2

About N-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl]-2,2-dimethylpropanamide

N-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl]-2,2-dimethylpropanamide (PubChem CID 15282235) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl]-2,2-dimethylpropanamide
PubChem CID15282235
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC NameN-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC[C@]12CC[C@H](O1)[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C14H19NO5/c1-13(2,3)12(18)15-6-14-5-4-7(20-14)8-9(14)11(17)19-10(8)16/h7-9H,4-6H2,1-3H3,(H,15,18)/t7-,8-,9+,14-/m0/s1
InChIKeyBSWSJVMFUHCYLY-GMAGZHIISA-N
XLogP0.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl]-2,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl]-2,2-dimethylpropanamide (CID 15282235) is N-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC[C@]12CC[C@H](O1)[C@@H]1C(=O)OC(=O)[C@@H]12.
What is the InChIKey of N-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl]-2,2-dimethylpropanamide?
The InChIKey is BSWSJVMFUHCYLY-GMAGZHIISA-N. The full InChI is InChI=1S/C14H19NO5/c1-13(2,3)12(18)15-6-14-5-4-7(20-14)8-9(14)11(17)19-10(8)16/h7-9H,4-6H2,1-3H3,(H,15,18)/t7-,8-,9+,14-/m0/s1.
What are the key properties of N-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl]-2,2-dimethylpropanamide?
N-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl]-2,2-dimethylpropanamide has a molecular weight of 281.31 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 15282235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).