(2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid

C16H25N3O3 — CID 168984601

IUPAC(2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
SMILESCc1cc(=O)n([C@@H](CC(C)C)C(=O)O)nc1CCN1CCC1
InChIInChI=1S/C16H25N3O3/c1-11(2)9-14(16(21)22)19-15(20)10-12(3)13(17-19)5-8-18-6-4-7-18/h10-11,14H,4-9H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyKPEIBODYARMNMY-AWEZNQCLSA-N
MW307.39 g/mol
LogP1.47
Rot. Bonds7

About (2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid

(2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid (PubChem CID 168984601) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
PubChem CID168984601
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
SMILESCc1cc(=O)n([C@@H](CC(C)C)C(=O)O)nc1CCN1CCC1
InChIInChI=1S/C16H25N3O3/c1-11(2)9-14(16(21)22)19-15(20)10-12(3)13(17-19)5-8-18-6-4-7-18/h10-11,14H,4-9H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyKPEIBODYARMNMY-AWEZNQCLSA-N
XLogP1.47
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid (CID 168984601) is (2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid is Cc1cc(=O)n([C@@H](CC(C)C)C(=O)O)nc1CCN1CCC1.
What is the InChIKey of (2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
The InChIKey is KPEIBODYARMNMY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-11(2)9-14(16(21)22)19-15(20)10-12(3)13(17-19)5-8-18-6-4-7-18/h10-11,14H,4-9H2,1-3H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
(2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid has a molecular weight of 307.39 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 168984601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).