methyl (4aS)-1-[(3-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-3-carboxylate

C16H17FN2O4 — CID 118624088

IUPACmethyl (4aS)-1-[(3-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCOC(=O)C1=C(O)[C@@H]2CCCN2N(Cc2cccc(F)c2)C1=O
InChIInChI=1S/C16H17FN2O4/c1-23-16(22)13-14(20)12-6-3-7-18(12)19(15(13)21)9-10-4-2-5-11(17)8-10/h2,4-5,8,12,20H,3,6-7,9H2,1H3/t12-/m0/s1
InChIKeyCBCLYMSYNDQZBD-LBPRGKRZSA-N
MW320.32 g/mol
LogP1.53
Rot. Bonds3

About methyl (4aS)-1-[(3-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-3-carboxylate

methyl (4aS)-1-[(3-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 118624088) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is methyl (4aS)-1-[(3-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4aS)-1-[(3-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-3-carboxylate
PubChem CID118624088
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Namemethyl (4aS)-1-[(3-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCOC(=O)C1=C(O)[C@@H]2CCCN2N(Cc2cccc(F)c2)C1=O
InChIInChI=1S/C16H17FN2O4/c1-23-16(22)13-14(20)12-6-3-7-18(12)19(15(13)21)9-10-4-2-5-11(17)8-10/h2,4-5,8,12,20H,3,6-7,9H2,1H3/t12-/m0/s1
InChIKeyCBCLYMSYNDQZBD-LBPRGKRZSA-N
XLogP1.53
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS)-1-[(3-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of methyl (4aS)-1-[(3-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-3-carboxylate (CID 118624088) is methyl (4aS)-1-[(3-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for methyl (4aS)-1-[(3-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for methyl (4aS)-1-[(3-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-3-carboxylate is COC(=O)C1=C(O)[C@@H]2CCCN2N(Cc2cccc(F)c2)C1=O.
What is the InChIKey of methyl (4aS)-1-[(3-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is CBCLYMSYNDQZBD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-23-16(22)13-14(20)12-6-3-7-18(12)19(15(13)21)9-10-4-2-5-11(17)8-10/h2,4-5,8,12,20H,3,6-7,9H2,1H3/t12-/m0/s1.
What are the key properties of methyl (4aS)-1-[(3-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-3-carboxylate?
methyl (4aS)-1-[(3-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 320.32 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS)-1-[(3-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 118624088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).