(2S,4R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C11H13N3O6 — CID 63857101

IUPAC(2S,4R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H13N3O6/c15-6-3-7(11(19)20)13(4-6)10(18)5-14-9(17)2-1-8(16)12-14/h1-2,6-7,15H,3-5H2,(H,12,16)(H,19,20)/t6-,7+/m1/s1
InChIKeyZCNONNWQQJHIQZ-RQJHMYQMSA-N
MW283.24 g/mol
LogP-2.42
Rot. Bonds3

About (2S,4R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 63857101) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID63857101
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name(2S,4R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H13N3O6/c15-6-3-7(11(19)20)13(4-6)10(18)5-14-9(17)2-1-8(16)12-14/h1-2,6-7,15H,3-5H2,(H,12,16)(H,19,20)/t6-,7+/m1/s1
InChIKeyZCNONNWQQJHIQZ-RQJHMYQMSA-N
XLogP-2.42
TPSA132.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 5-2.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 63857101) is (2S,4R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of (2S,4R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is ZCNONNWQQJHIQZ-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H13N3O6/c15-6-3-7(11(19)20)13(4-6)10(18)5-14-9(17)2-1-8(16)12-14/h1-2,6-7,15H,3-5H2,(H,12,16)(H,19,20)/t6-,7+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 283.24 g/mol, XLogP of -2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63857101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).