(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate

C17H22N2O5 — CID 46675112

IUPAC(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCn1c(COC(=O)C2CC3CCCC(C2)C3=O)cc(=O)n(C)c1=O
InChIInChI=1S/C17H22N2O5/c1-18-13(8-14(20)19(2)17(18)23)9-24-16(22)12-6-10-4-3-5-11(7-12)15(10)21/h8,10-12H,3-7,9H2,1-2H3
InChIKeySNYDOPKYZINLCL-UHFFFAOYSA-N
MW334.37 g/mol
LogP0.52
Rot. Bonds3

About (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 46675112) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID46675112
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCn1c(COC(=O)C2CC3CCCC(C2)C3=O)cc(=O)n(C)c1=O
InChIInChI=1S/C17H22N2O5/c1-18-13(8-14(20)19(2)17(18)23)9-24-16(22)12-6-10-4-3-5-11(7-12)15(10)21/h8,10-12H,3-7,9H2,1-2H3
InChIKeySNYDOPKYZINLCL-UHFFFAOYSA-N
XLogP0.52
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 46675112) is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate is Cn1c(COC(=O)C2CC3CCCC(C2)C3=O)cc(=O)n(C)c1=O.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is SNYDOPKYZINLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-18-13(8-14(20)19(2)17(18)23)9-24-16(22)12-6-10-4-3-5-11(7-12)15(10)21/h8,10-12H,3-7,9H2,1-2H3.
What are the key properties of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 46675112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).