2-[(3S)-1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid

C14H21N3O4 — CID 99727856

IUPAC2-[(3S)-1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid
SMILESCOCCn1ncc(N2CCC[C@@H](CC(=O)O)C2)cc1=O
InChIInChI=1S/C14H21N3O4/c1-21-6-5-17-13(18)8-12(9-15-17)16-4-2-3-11(10-16)7-14(19)20/h8-9,11H,2-7,10H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyVTZFDCWWFHLSSN-NSHDSACASA-N
MW295.34 g/mol
LogP0.58
Rot. Bonds6

About 2-[(3S)-1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid

2-[(3S)-1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid (PubChem CID 99727856) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[(3S)-1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid
PubChem CID99727856
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-[(3S)-1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid
SMILESCOCCn1ncc(N2CCC[C@@H](CC(=O)O)C2)cc1=O
InChIInChI=1S/C14H21N3O4/c1-21-6-5-17-13(18)8-12(9-15-17)16-4-2-3-11(10-16)7-14(19)20/h8-9,11H,2-7,10H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyVTZFDCWWFHLSSN-NSHDSACASA-N
XLogP0.58
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid (CID 99727856) is 2-[(3S)-1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid is COCCn1ncc(N2CCC[C@@H](CC(=O)O)C2)cc1=O.
What is the InChIKey of 2-[(3S)-1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid?
The InChIKey is VTZFDCWWFHLSSN-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O4/c1-21-6-5-17-13(18)8-12(9-15-17)16-4-2-3-11(10-16)7-14(19)20/h8-9,11H,2-7,10H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 2-[(3S)-1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 99727856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).