2-acetamido-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid

C13H18N4O4 — CID 114393818

IUPAC2-acetamido-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1ncc(N2CCCC2)cc1=O)C(=O)O
InChIInChI=1S/C13H18N4O4/c1-9(18)15-11(13(20)21)8-17-12(19)6-10(7-14-17)16-4-2-3-5-16/h6-7,11H,2-5,8H2,1H3,(H,15,18)(H,20,21)
InChIKeyDMEDTJBCNUYHEP-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.57
Rot. Bonds5

About 2-acetamido-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid

2-acetamido-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid (PubChem CID 114393818) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-acetamido-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid
PubChem CID114393818
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name2-acetamido-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1ncc(N2CCCC2)cc1=O)C(=O)O
InChIInChI=1S/C13H18N4O4/c1-9(18)15-11(13(20)21)8-17-12(19)6-10(7-14-17)16-4-2-3-5-16/h6-7,11H,2-5,8H2,1H3,(H,15,18)(H,20,21)
InChIKeyDMEDTJBCNUYHEP-UHFFFAOYSA-N
XLogP-0.57
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-Oxo-2-pyrrolidin-1-ylethyl)-5-(propan-2-ylamino)pyridazin-3-one
CID 103219486
2-Amino-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid
CID 113579306
2-Acetamido-3-[4-(dimethylamino)-6-oxopyridazin-1-yl]propanoic acid
CID 113579316
2-Amino-3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)propanoic acid
CID 113579329
2-Amino-3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]propanoic acid
CID 113579335
2-Amino-3-[4-(diethylamino)-6-oxopyridazin-1-yl]propanoic acid
CID 113579348
2-(6-Oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid
CID 114393803
2-Amino-3-[4-(dimethylamino)-6-oxopyridazin-1-yl]propanoic acid
CID 114393859
Methyl 2-acetamido-3-[4-(dimethylamino)-6-oxopyridazin-1-yl]propanoate
CID 114393876
2-Amino-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]propanoic acid
CID 114393939
2-Acetamido-3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanoic acid
CID 114393999
2-Amino-3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanoic acid
CID 114394000

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid (CID 114393818) is 2-acetamido-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid is CC(=O)NC(Cn1ncc(N2CCCC2)cc1=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid?
The InChIKey is DMEDTJBCNUYHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-9(18)15-11(13(20)21)8-17-12(19)6-10(7-14-17)16-4-2-3-5-16/h6-7,11H,2-5,8H2,1H3,(H,15,18)(H,20,21).
What are the key properties of 2-acetamido-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid?
2-acetamido-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid has a molecular weight of 294.31 g/mol, XLogP of -0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid is sourced from PubChem (CID 114393818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).