3-[(1S,2R)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclobutyl]oxypropanoic acid

C12H14F3N3O4 — CID 146218451

IUPAC3-[(1S,2R)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclobutyl]oxypropanoic acid
SMILESO=C(O)CCO[C@H]1CC[C@H]1Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C12H14F3N3O4/c13-12(14,15)10-7(5-16-18-11(10)21)17-6-1-2-8(6)22-4-3-9(19)20/h5-6,8H,1-4H2,(H,19,20)(H2,17,18,21)/t6-,8+/m1/s1
InChIKeyDNPIRIYEWMMWBH-SVRRBLITSA-N
MW321.26 g/mol
LogP1.22
Rot. Bonds6

About 3-[(1S,2R)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclobutyl]oxypropanoic acid

3-[(1S,2R)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclobutyl]oxypropanoic acid (PubChem CID 146218451) has the molecular formula C12H14F3N3O4 and a molecular weight of 321.26 g/mol. Its IUPAC name is 3-[(1S,2R)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclobutyl]oxypropanoic acid.

Molecular Properties

Compound Name3-[(1S,2R)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclobutyl]oxypropanoic acid
PubChem CID146218451
Molecular FormulaC12H14F3N3O4
Molecular Weight321.26 g/mol
Exact Mass321.09
IUPAC Name3-[(1S,2R)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclobutyl]oxypropanoic acid
SMILESO=C(O)CCO[C@H]1CC[C@H]1Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C12H14F3N3O4/c13-12(14,15)10-7(5-16-18-11(10)21)17-6-1-2-8(6)22-4-3-9(19)20/h5-6,8H,1-4H2,(H,19,20)(H2,17,18,21)/t6-,8+/m1/s1
InChIKeyDNPIRIYEWMMWBH-SVRRBLITSA-N
XLogP1.22
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclobutyl]oxypropanoic acid?
The IUPAC name of 3-[(1S,2R)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclobutyl]oxypropanoic acid (CID 146218451) is 3-[(1S,2R)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclobutyl]oxypropanoic acid.
What is the SMILES notation for 3-[(1S,2R)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclobutyl]oxypropanoic acid?
The canonical SMILES for 3-[(1S,2R)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclobutyl]oxypropanoic acid is O=C(O)CCO[C@H]1CC[C@H]1Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-[(1S,2R)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclobutyl]oxypropanoic acid?
The InChIKey is DNPIRIYEWMMWBH-SVRRBLITSA-N. The full InChI is InChI=1S/C12H14F3N3O4/c13-12(14,15)10-7(5-16-18-11(10)21)17-6-1-2-8(6)22-4-3-9(19)20/h5-6,8H,1-4H2,(H,19,20)(H2,17,18,21)/t6-,8+/m1/s1.
What are the key properties of 3-[(1S,2R)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclobutyl]oxypropanoic acid?
3-[(1S,2R)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclobutyl]oxypropanoic acid has a molecular weight of 321.26 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclobutyl]oxypropanoic acid is sourced from PubChem (CID 146218451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).