ethyl 6-hydroxy-6-methyl-3-oxo-4-phenyl-2,3a,4,5,7,7a-hexahydro-1H-indazole-5-carboxylate

C17H22N2O4 — CID 51055726

IUPACethyl 6-hydroxy-6-methyl-3-oxo-4-phenyl-2,3a,4,5,7,7a-hexahydro-1H-indazole-5-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C2C(=O)NNC2CC1(C)O
InChIInChI=1S/C17H22N2O4/c1-3-23-16(21)14-12(10-7-5-4-6-8-10)13-11(9-17(14,2)22)18-19-15(13)20/h4-8,11-14,18,22H,3,9H2,1-2H3,(H,19,20)
InChIKeyRVWKVJPSKKCZNE-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.72
Rot. Bonds3

About ethyl 6-hydroxy-6-methyl-3-oxo-4-phenyl-2,3a,4,5,7,7a-hexahydro-1H-indazole-5-carboxylate

ethyl 6-hydroxy-6-methyl-3-oxo-4-phenyl-2,3a,4,5,7,7a-hexahydro-1H-indazole-5-carboxylate (PubChem CID 51055726) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl 6-hydroxy-6-methyl-3-oxo-4-phenyl-2,3a,4,5,7,7a-hexahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-hydroxy-6-methyl-3-oxo-4-phenyl-2,3a,4,5,7,7a-hexahydro-1H-indazole-5-carboxylate
PubChem CID51055726
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nameethyl 6-hydroxy-6-methyl-3-oxo-4-phenyl-2,3a,4,5,7,7a-hexahydro-1H-indazole-5-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C2C(=O)NNC2CC1(C)O
InChIInChI=1S/C17H22N2O4/c1-3-23-16(21)14-12(10-7-5-4-6-8-10)13-11(9-17(14,2)22)18-19-15(13)20/h4-8,11-14,18,22H,3,9H2,1-2H3,(H,19,20)
InChIKeyRVWKVJPSKKCZNE-UHFFFAOYSA-N
XLogP0.72
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 6-hydroxy-6-methyl-3-oxo-4-phenyl-2,3a,4,5,7,7a-hexahydro-1H-indazole-5-carboxylate with MolForge

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Related Compounds

diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 1083480
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate
CID 99735408
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907
bis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 3481681
ethyl (4R,5R,6R)-4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 124767491
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
diethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 124775602
diethyl (1S,2S,3S,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7073281
diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 42560003

Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-6-methyl-3-oxo-4-phenyl-2,3a,4,5,7,7a-hexahydro-1H-indazole-5-carboxylate?
The IUPAC name of ethyl 6-hydroxy-6-methyl-3-oxo-4-phenyl-2,3a,4,5,7,7a-hexahydro-1H-indazole-5-carboxylate (CID 51055726) is ethyl 6-hydroxy-6-methyl-3-oxo-4-phenyl-2,3a,4,5,7,7a-hexahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for ethyl 6-hydroxy-6-methyl-3-oxo-4-phenyl-2,3a,4,5,7,7a-hexahydro-1H-indazole-5-carboxylate?
The canonical SMILES for ethyl 6-hydroxy-6-methyl-3-oxo-4-phenyl-2,3a,4,5,7,7a-hexahydro-1H-indazole-5-carboxylate is CCOC(=O)C1C(c2ccccc2)C2C(=O)NNC2CC1(C)O.
What is the InChIKey of ethyl 6-hydroxy-6-methyl-3-oxo-4-phenyl-2,3a,4,5,7,7a-hexahydro-1H-indazole-5-carboxylate?
The InChIKey is RVWKVJPSKKCZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-23-16(21)14-12(10-7-5-4-6-8-10)13-11(9-17(14,2)22)18-19-15(13)20/h4-8,11-14,18,22H,3,9H2,1-2H3,(H,19,20).
What are the key properties of ethyl 6-hydroxy-6-methyl-3-oxo-4-phenyl-2,3a,4,5,7,7a-hexahydro-1H-indazole-5-carboxylate?
ethyl 6-hydroxy-6-methyl-3-oxo-4-phenyl-2,3a,4,5,7,7a-hexahydro-1H-indazole-5-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-6-methyl-3-oxo-4-phenyl-2,3a,4,5,7,7a-hexahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 51055726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).