[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

C17H25N3O4 — CID 98265122

IUPAC[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)C2=NNC(=O)CC2)C1
InChIInChI=1S/C17H25N3O4/c1-16(2)6-11-7-17(3,9-16)10-20(11)14(22)8-24-15(23)12-4-5-13(21)19-18-12/h11H,4-10H2,1-3H3,(H,19,21)/t11-,17+/m0/s1
InChIKeyXOCYWIMXMHNNHU-APPDUMDISA-N
MW335.40 g/mol
LogP1.22
Rot. Bonds3

About [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 98265122) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID98265122
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)C2=NNC(=O)CC2)C1
InChIInChI=1S/C17H25N3O4/c1-16(2)6-11-7-17(3,9-16)10-20(11)14(22)8-24-15(23)12-4-5-13(21)19-18-12/h11H,4-10H2,1-3H3,(H,19,21)/t11-,17+/m0/s1
InChIKeyXOCYWIMXMHNNHU-APPDUMDISA-N
XLogP1.22
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 98265122) is [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)C2=NNC(=O)CC2)C1.
What is the InChIKey of [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is XOCYWIMXMHNNHU-APPDUMDISA-N. The full InChI is InChI=1S/C17H25N3O4/c1-16(2)6-11-7-17(3,9-16)10-20(11)14(22)8-24-15(23)12-4-5-13(21)19-18-12/h11H,4-10H2,1-3H3,(H,19,21)/t11-,17+/m0/s1.
What are the key properties of [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 98265122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).