methyl (2S,4R)-1-(1,5-dimethylindazole-3-carbonyl)-4-hydroxypiperidine-2-carboxylate

C17H21N3O4 — CID 133121062

IUPACmethyl (2S,4R)-1-(1,5-dimethylindazole-3-carbonyl)-4-hydroxypiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CCN1C(=O)c1nn(C)c2ccc(C)cc12
InChIInChI=1S/C17H21N3O4/c1-10-4-5-13-12(8-10)15(18-19(13)2)16(22)20-7-6-11(21)9-14(20)17(23)24-3/h4-5,8,11,14,21H,6-7,9H2,1-3H3/t11-,14+/m1/s1
InChIKeyWSUNWZAOSQEOCY-RISCZKNCSA-N
MW331.37 g/mol
LogP1.02
Rot. Bonds2

About methyl (2S,4R)-1-(1,5-dimethylindazole-3-carbonyl)-4-hydroxypiperidine-2-carboxylate

methyl (2S,4R)-1-(1,5-dimethylindazole-3-carbonyl)-4-hydroxypiperidine-2-carboxylate (PubChem CID 133121062) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl (2S,4R)-1-(1,5-dimethylindazole-3-carbonyl)-4-hydroxypiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-(1,5-dimethylindazole-3-carbonyl)-4-hydroxypiperidine-2-carboxylate
PubChem CID133121062
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Namemethyl (2S,4R)-1-(1,5-dimethylindazole-3-carbonyl)-4-hydroxypiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CCN1C(=O)c1nn(C)c2ccc(C)cc12
InChIInChI=1S/C17H21N3O4/c1-10-4-5-13-12(8-10)15(18-19(13)2)16(22)20-7-6-11(21)9-14(20)17(23)24-3/h4-5,8,11,14,21H,6-7,9H2,1-3H3/t11-,14+/m1/s1
InChIKeyWSUNWZAOSQEOCY-RISCZKNCSA-N
XLogP1.02
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-(1,5-dimethylindazole-3-carbonyl)-4-hydroxypiperidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-(1,5-dimethylindazole-3-carbonyl)-4-hydroxypiperidine-2-carboxylate (CID 133121062) is methyl (2S,4R)-1-(1,5-dimethylindazole-3-carbonyl)-4-hydroxypiperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-(1,5-dimethylindazole-3-carbonyl)-4-hydroxypiperidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-(1,5-dimethylindazole-3-carbonyl)-4-hydroxypiperidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CCN1C(=O)c1nn(C)c2ccc(C)cc12.
What is the InChIKey of methyl (2S,4R)-1-(1,5-dimethylindazole-3-carbonyl)-4-hydroxypiperidine-2-carboxylate?
The InChIKey is WSUNWZAOSQEOCY-RISCZKNCSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-10-4-5-13-12(8-10)15(18-19(13)2)16(22)20-7-6-11(21)9-14(20)17(23)24-3/h4-5,8,11,14,21H,6-7,9H2,1-3H3/t11-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-1-(1,5-dimethylindazole-3-carbonyl)-4-hydroxypiperidine-2-carboxylate?
methyl (2S,4R)-1-(1,5-dimethylindazole-3-carbonyl)-4-hydroxypiperidine-2-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-(1,5-dimethylindazole-3-carbonyl)-4-hydroxypiperidine-2-carboxylate is sourced from PubChem (CID 133121062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).