methyl 1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidin-1-ium-4-carboxylate

C15H25N4O3+ — CID 8754694

IUPACmethyl 1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)Nc2c(C)nn(C)c2C)CC1
InChIInChI=1S/C15H24N4O3/c1-10-14(11(2)18(3)17-10)16-13(20)9-19-7-5-12(6-8-19)15(21)22-4/h12H,5-9H2,1-4H3,(H,16,20)/p+1
InChIKeyMROXDEFQBWBEJI-UHFFFAOYSA-O
MW309.39 g/mol
LogP-0.56
Rot. Bonds4

About methyl 1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidin-1-ium-4-carboxylate

methyl 1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8754694) has the molecular formula C15H25N4O3+ and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl 1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidin-1-ium-4-carboxylate
PubChem CID8754694
Molecular FormulaC15H25N4O3+
Molecular Weight309.39 g/mol
Exact Mass309.19
IUPAC Namemethyl 1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)Nc2c(C)nn(C)c2C)CC1
InChIInChI=1S/C15H24N4O3/c1-10-14(11(2)18(3)17-10)16-13(20)9-19-7-5-12(6-8-19)15(21)22-4/h12H,5-9H2,1-4H3,(H,16,20)/p+1
InChIKeyMROXDEFQBWBEJI-UHFFFAOYSA-O
XLogP-0.56
TPSA77.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidin-1-ium-4-carboxylate (CID 8754694) is methyl 1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)Nc2c(C)nn(C)c2C)CC1.
What is the InChIKey of methyl 1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is MROXDEFQBWBEJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H24N4O3/c1-10-14(11(2)18(3)17-10)16-13(20)9-19-7-5-12(6-8-19)15(21)22-4/h12H,5-9H2,1-4H3,(H,16,20)/p+1.
What are the key properties of methyl 1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 309.39 g/mol, XLogP of -0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8754694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).