6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid

C16H20N4O4 — CID 167811450

IUPAC6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1c1ccc2ncc(C(=O)O)n2n1
InChIInChI=1S/C16H20N4O4/c1-16(2,3)24-15(23)10-5-4-8-19(10)13-7-6-12-17-9-11(14(21)22)20(12)18-13/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22)/t10-/m0/s1
InChIKeyIAGCWHSUVRTHBO-JTQLQIEISA-N
MW332.36 g/mol
LogP1.74
Rot. Bonds3

About 6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid

6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid (PubChem CID 167811450) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid
PubChem CID167811450
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1c1ccc2ncc(C(=O)O)n2n1
InChIInChI=1S/C16H20N4O4/c1-16(2,3)24-15(23)10-5-4-8-19(10)13-7-6-12-17-9-11(14(21)22)20(12)18-13/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22)/t10-/m0/s1
InChIKeyIAGCWHSUVRTHBO-JTQLQIEISA-N
XLogP1.74
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid (CID 167811450) is 6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid is CC(C)(C)OC(=O)[C@@H]1CCCN1c1ccc2ncc(C(=O)O)n2n1.
What is the InChIKey of 6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid?
The InChIKey is IAGCWHSUVRTHBO-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20N4O4/c1-16(2,3)24-15(23)10-5-4-8-19(10)13-7-6-12-17-9-11(14(21)22)20(12)18-13/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22)/t10-/m0/s1.
What are the key properties of 6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid?
6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid is sourced from PubChem (CID 167811450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).