benzyl 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate

C20H19N3O6 — CID 59304823

IUPACbenzyl 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Cc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)C1
InChIInChI=1S/C20H19N3O6/c24-15-9-14(16-17(25)21-19(26)22-18(16)29-15)8-13-6-7-23(10-13)20(27)28-11-12-4-2-1-3-5-12/h1-5,9,13H,6-8,10-11H2,(H2,21,22,25,26)
InChIKeyLLVRTGSEIZWUHY-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.37
Rot. Bonds4

About benzyl 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate

benzyl 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 59304823) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is benzyl 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID59304823
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Namebenzyl 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Cc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)C1
InChIInChI=1S/C20H19N3O6/c24-15-9-14(16-17(25)21-19(26)22-18(16)29-15)8-13-6-7-23(10-13)20(27)28-11-12-4-2-1-3-5-12/h1-5,9,13H,6-8,10-11H2,(H2,21,22,25,26)
InChIKeyLLVRTGSEIZWUHY-UHFFFAOYSA-N
XLogP1.37
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate (CID 59304823) is benzyl 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(Cc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)C1.
What is the InChIKey of benzyl 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is LLVRTGSEIZWUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c24-15-9-14(16-17(25)21-19(26)22-18(16)29-15)8-13-6-7-23(10-13)20(27)28-11-12-4-2-1-3-5-12/h1-5,9,13H,6-8,10-11H2,(H2,21,22,25,26).
What are the key properties of benzyl 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate?
benzyl 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 397.39 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59304823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).