ditert-butyl (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate

C22H33N3O7 — CID 155727957

IUPACditert-butyl (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate
SMILESCCOC(=O)CC(=O)c1nn(C(=O)OC(C)(C)C)c2c1CN(C(=O)OC(C)(C)C)[C@H](C)C2
InChIInChI=1S/C22H33N3O7/c1-9-30-17(27)11-16(26)18-14-12-24(19(28)31-21(3,4)5)13(2)10-15(14)25(23-18)20(29)32-22(6,7)8/h13H,9-12H2,1-8H3/t13-/m1/s1
InChIKeyNLDUVIPOEMHOKS-CYBMUJFWSA-N
MW451.52 g/mol
LogP3.48
Rot. Bonds4

About ditert-butyl (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate

ditert-butyl (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate (PubChem CID 155727957) has the molecular formula C22H33N3O7 and a molecular weight of 451.52 g/mol. Its IUPAC name is ditert-butyl (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate
PubChem CID155727957
Molecular FormulaC22H33N3O7
Molecular Weight451.52 g/mol
Exact Mass451.23
IUPAC Nameditert-butyl (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate
SMILESCCOC(=O)CC(=O)c1nn(C(=O)OC(C)(C)C)c2c1CN(C(=O)OC(C)(C)C)[C@H](C)C2
InChIInChI=1S/C22H33N3O7/c1-9-30-17(27)11-16(26)18-14-12-24(19(28)31-21(3,4)5)13(2)10-15(14)25(23-18)20(29)32-22(6,7)8/h13H,9-12H2,1-8H3/t13-/m1/s1
InChIKeyNLDUVIPOEMHOKS-CYBMUJFWSA-N
XLogP3.48
TPSA117.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ditert-butyl (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl (6R)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethoxycarbonylpent-4-enoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate
CID 155727966
1-fluorosulfanyl-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 155716339
(6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-2,5-dicarboxylic acid
CID 155343820
5-O-tert-butyl 3-O-ethyl (6R)-2-[2-(chloromethyl)prop-2-enyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 145435028
tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane
CID 176669163
4-O-tert-butyl 11-O-ethyl (5R)-11,14,14-trifluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate
CID 155343900
tert-butyl (2S)-4-ethyl-2-methyl-5-oxopiperazine-1-carboxylate
CID 90740557
tert-butyl 2-(3-ethoxy-3-oxopropyl)-3-methylpyrrolidine-1-carboxylate
CID 86617953
1-O-tert-butyl 4-O-ethyl 7-methyl-3-(oxomethylidene)azepane-1,4-dicarboxylate
CID 175730521
tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate
CID 119029033
ethyl 2-methyl-4-oxopyrrolidine-1-carboxylate
CID 84820035
tert-butyl (2R)-4-(3-ethoxy-3-oxopropyl)-2-methylpiperazine-1-carboxylate
CID 130211602

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate?
The IUPAC name of ditert-butyl (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate (CID 155727957) is ditert-butyl (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate.
What is the SMILES notation for ditert-butyl (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate?
The canonical SMILES for ditert-butyl (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate is CCOC(=O)CC(=O)c1nn(C(=O)OC(C)(C)C)c2c1CN(C(=O)OC(C)(C)C)[C@H](C)C2.
What is the InChIKey of ditert-butyl (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate?
The InChIKey is NLDUVIPOEMHOKS-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H33N3O7/c1-9-30-17(27)11-16(26)18-14-12-24(19(28)31-21(3,4)5)13(2)10-15(14)25(23-18)20(29)32-22(6,7)8/h13H,9-12H2,1-8H3/t13-/m1/s1.
What are the key properties of ditert-butyl (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate?
ditert-butyl (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate has a molecular weight of 451.52 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate is sourced from PubChem (CID 155727957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).