dimethyl (2S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate

C13H17N3O7 — CID 10336545

IUPACdimethyl (2S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)N1C(=O)OC
InChIInChI=1S/C13H17N3O7/c1-6-5-15(12(20)14-9(6)18)10-8(17)4-7(11(19)22-2)16(10)13(21)23-3/h5,7-8,10,17H,4H2,1-3H3,(H,14,18,20)/t7-,8+,10+/m0/s1
InChIKeyULQPSJCFYBHFRC-QXFUBDJGSA-N
MW327.29 g/mol
LogP-1.28
Rot. Bonds2

About dimethyl (2S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate

dimethyl (2S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate (PubChem CID 10336545) has the molecular formula C13H17N3O7 and a molecular weight of 327.29 g/mol. Its IUPAC name is dimethyl (2S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate
PubChem CID10336545
Molecular FormulaC13H17N3O7
Molecular Weight327.29 g/mol
Exact Mass327.11
IUPAC Namedimethyl (2S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)N1C(=O)OC
InChIInChI=1S/C13H17N3O7/c1-6-5-15(12(20)14-9(6)18)10-8(17)4-7(11(19)22-2)16(10)13(21)23-3/h5,7-8,10,17H,4H2,1-3H3,(H,14,18,20)/t7-,8+,10+/m0/s1
InChIKeyULQPSJCFYBHFRC-QXFUBDJGSA-N
XLogP-1.28
TPSA130.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of dimethyl (2S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate (CID 10336545) is dimethyl (2S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)N1C(=O)OC.
What is the InChIKey of dimethyl (2S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is ULQPSJCFYBHFRC-QXFUBDJGSA-N. The full InChI is InChI=1S/C13H17N3O7/c1-6-5-15(12(20)14-9(6)18)10-8(17)4-7(11(19)22-2)16(10)13(21)23-3/h5,7-8,10,17H,4H2,1-3H3,(H,14,18,20)/t7-,8+,10+/m0/s1.
What are the key properties of dimethyl (2S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate?
dimethyl (2S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 327.29 g/mol, XLogP of -1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10336545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).