methyl (4aR)-4-hydroxy-4a-methyl-2-oxo-1-pentyl-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate

C15H24N2O4 — CID 90433939

IUPACmethyl (4aR)-4-hydroxy-4a-methyl-2-oxo-1-pentyl-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCCCCN1C(=O)C(C(=O)OC)=C(O)[C@@]2(C)CCCN12
InChIInChI=1S/C15H24N2O4/c1-4-5-6-9-16-13(19)11(14(20)21-3)12(18)15(2)8-7-10-17(15)16/h18H,4-10H2,1-3H3/t15-/m1/s1
InChIKeyNQTNWGVGYDMYSK-OAHLLOKOSA-N
MW296.37 g/mol
LogP1.77
Rot. Bonds5

About methyl (4aR)-4-hydroxy-4a-methyl-2-oxo-1-pentyl-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate

methyl (4aR)-4-hydroxy-4a-methyl-2-oxo-1-pentyl-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 90433939) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl (4aR)-4-hydroxy-4a-methyl-2-oxo-1-pentyl-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4aR)-4-hydroxy-4a-methyl-2-oxo-1-pentyl-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate
PubChem CID90433939
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Namemethyl (4aR)-4-hydroxy-4a-methyl-2-oxo-1-pentyl-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCCCCN1C(=O)C(C(=O)OC)=C(O)[C@@]2(C)CCCN12
InChIInChI=1S/C15H24N2O4/c1-4-5-6-9-16-13(19)11(14(20)21-3)12(18)15(2)8-7-10-17(15)16/h18H,4-10H2,1-3H3/t15-/m1/s1
InChIKeyNQTNWGVGYDMYSK-OAHLLOKOSA-N
XLogP1.77
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid
CID 174784568
methyl 1-butyl-2,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 100961005
2-ethyl-1-octylpyrrolidine-2-carboxylic acid
CID 83079650
1-decyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83080199
methyl 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylate
CID 117022920
methyl 2-hydroxy-6-pentadecylcyclohexa-1,5-diene-1-carboxylate
CID 138528442
methyl 2-hexoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 11265596
methyl 2-butyl-5-oxocyclopentene-1-carboxylate
CID 10058509
(1-hexyl-5-oxopyrrolidin-3-ylidene)-methoxymethanolate
CID 154510480
1-heptyl-4-methylpiperidine-4-carboxylic acid
CID 55176415
4,4-dimethyl-1-pentylazepane
CID 18723213
methyl 2-ethyl-4,4-dimethyl-5-oxocyclopentene-1-carboxylate
CID 13293789

Frequently Asked Questions

What is the IUPAC name of methyl (4aR)-4-hydroxy-4a-methyl-2-oxo-1-pentyl-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of methyl (4aR)-4-hydroxy-4a-methyl-2-oxo-1-pentyl-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate (CID 90433939) is methyl (4aR)-4-hydroxy-4a-methyl-2-oxo-1-pentyl-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for methyl (4aR)-4-hydroxy-4a-methyl-2-oxo-1-pentyl-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for methyl (4aR)-4-hydroxy-4a-methyl-2-oxo-1-pentyl-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate is CCCCCN1C(=O)C(C(=O)OC)=C(O)[C@@]2(C)CCCN12.
What is the InChIKey of methyl (4aR)-4-hydroxy-4a-methyl-2-oxo-1-pentyl-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is NQTNWGVGYDMYSK-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-4-5-6-9-16-13(19)11(14(20)21-3)12(18)15(2)8-7-10-17(15)16/h18H,4-10H2,1-3H3/t15-/m1/s1.
What are the key properties of methyl (4aR)-4-hydroxy-4a-methyl-2-oxo-1-pentyl-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
methyl (4aR)-4-hydroxy-4a-methyl-2-oxo-1-pentyl-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR)-4-hydroxy-4a-methyl-2-oxo-1-pentyl-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 90433939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).