trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]cyclobutane-1-carboxylic acid

C15H23N3O5 — CID 129467918

IUPACtrans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCCO[C@H]1C[C@@](NC(=O)C2=NN(C)C(=O)CC2)(C(=O)O)C1(C)C
InChIInChI=1S/C15H23N3O5/c1-5-23-10-8-15(13(21)22,14(10,2)3)16-12(20)9-6-7-11(19)18(4)17-9/h10H,5-8H2,1-4H3,(H,16,20)(H,21,22)/t10-,15+/m0/s1
InChIKeyLETGHZNMMCINRZ-ZUZCIYMTSA-N
MW325.37 g/mol
LogP0.37
Rot. Bonds5

About trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]cyclobutane-1-carboxylic acid

trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 129467918) has the molecular formula C15H23N3O5 and a molecular weight of 325.37 g/mol. Its IUPAC name is trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]cyclobutane-1-carboxylic acid
PubChem CID129467918
Molecular FormulaC15H23N3O5
Molecular Weight325.37 g/mol
Exact Mass325.16
IUPAC Nametrans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCCO[C@H]1C[C@@](NC(=O)C2=NN(C)C(=O)CC2)(C(=O)O)C1(C)C
InChIInChI=1S/C15H23N3O5/c1-5-23-10-8-15(13(21)22,14(10,2)3)16-12(20)9-6-7-11(19)18(4)17-9/h10H,5-8H2,1-4H3,(H,16,20)(H,21,22)/t10-,15+/m0/s1
InChIKeyLETGHZNMMCINRZ-ZUZCIYMTSA-N
XLogP0.37
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]cyclobutane-1-carboxylic acid (CID 129467918) is trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]cyclobutane-1-carboxylic acid is CCO[C@H]1C[C@@](NC(=O)C2=NN(C)C(=O)CC2)(C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is LETGHZNMMCINRZ-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H23N3O5/c1-5-23-10-8-15(13(21)22,14(10,2)3)16-12(20)9-6-7-11(19)18(4)17-9/h10H,5-8H2,1-4H3,(H,16,20)(H,21,22)/t10-,15+/m0/s1.
What are the key properties of trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]cyclobutane-1-carboxylic acid?
trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 325.37 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 129467918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).