methyl (2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylate

C12H17N3O3 — CID 119031610

IUPACmethyl (2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1ccnn1C
InChIInChI=1S/C12H17N3O3/c1-14-10(16)5-4-8(12(17)18-3)11(14)9-6-7-13-15(9)2/h6-8,11H,4-5H2,1-3H3/t8-,11-/m1/s1
InChIKeyAOCXFAXEWQHQLV-LDYMZIIASA-N
MW251.29 g/mol
LogP0.50
Rot. Bonds2

About methyl (2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylate

methyl (2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylate (PubChem CID 119031610) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl (2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylate
PubChem CID119031610
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl (2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1ccnn1C
InChIInChI=1S/C12H17N3O3/c1-14-10(16)5-4-8(12(17)18-3)11(14)9-6-7-13-15(9)2/h6-8,11H,4-5H2,1-3H3/t8-,11-/m1/s1
InChIKeyAOCXFAXEWQHQLV-LDYMZIIASA-N
XLogP0.50
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylate?
The IUPAC name of methyl (2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylate (CID 119031610) is methyl (2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylate is COC(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1ccnn1C.
What is the InChIKey of methyl (2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylate?
The InChIKey is AOCXFAXEWQHQLV-LDYMZIIASA-N. The full InChI is InChI=1S/C12H17N3O3/c1-14-10(16)5-4-8(12(17)18-3)11(14)9-6-7-13-15(9)2/h6-8,11H,4-5H2,1-3H3/t8-,11-/m1/s1.
What are the key properties of methyl (2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylate?
methyl (2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylate is sourced from PubChem (CID 119031610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).