methyl 2-(2-methylpropylamino)-2-(3-methylpyrazin-2-yl)propanoate

C13H21N3O2 — CID 114080383

IUPACmethyl 2-(2-methylpropylamino)-2-(3-methylpyrazin-2-yl)propanoate
SMILESCOC(=O)C(C)(NCC(C)C)c1nccnc1C
InChIInChI=1S/C13H21N3O2/c1-9(2)8-16-13(4,12(17)18-5)11-10(3)14-6-7-15-11/h6-7,9,16H,8H2,1-5H3
InChIKeyBCXSEXQFDRIYHO-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.42
Rot. Bonds5

About methyl 2-(2-methylpropylamino)-2-(3-methylpyrazin-2-yl)propanoate

methyl 2-(2-methylpropylamino)-2-(3-methylpyrazin-2-yl)propanoate (PubChem CID 114080383) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 2-(2-methylpropylamino)-2-(3-methylpyrazin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-methylpropylamino)-2-(3-methylpyrazin-2-yl)propanoate
PubChem CID114080383
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Namemethyl 2-(2-methylpropylamino)-2-(3-methylpyrazin-2-yl)propanoate
SMILESCOC(=O)C(C)(NCC(C)C)c1nccnc1C
InChIInChI=1S/C13H21N3O2/c1-9(2)8-16-13(4,12(17)18-5)11-10(3)14-6-7-15-11/h6-7,9,16H,8H2,1-5H3
InChIKeyBCXSEXQFDRIYHO-UHFFFAOYSA-N
XLogP1.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylpropylamino)-2-(3-methylpyrazin-2-yl)propanoate?
The IUPAC name of methyl 2-(2-methylpropylamino)-2-(3-methylpyrazin-2-yl)propanoate (CID 114080383) is methyl 2-(2-methylpropylamino)-2-(3-methylpyrazin-2-yl)propanoate.
What is the SMILES notation for methyl 2-(2-methylpropylamino)-2-(3-methylpyrazin-2-yl)propanoate?
The canonical SMILES for methyl 2-(2-methylpropylamino)-2-(3-methylpyrazin-2-yl)propanoate is COC(=O)C(C)(NCC(C)C)c1nccnc1C.
What is the InChIKey of methyl 2-(2-methylpropylamino)-2-(3-methylpyrazin-2-yl)propanoate?
The InChIKey is BCXSEXQFDRIYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)8-16-13(4,12(17)18-5)11-10(3)14-6-7-15-11/h6-7,9,16H,8H2,1-5H3.
What are the key properties of methyl 2-(2-methylpropylamino)-2-(3-methylpyrazin-2-yl)propanoate?
methyl 2-(2-methylpropylamino)-2-(3-methylpyrazin-2-yl)propanoate has a molecular weight of 251.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylpropylamino)-2-(3-methylpyrazin-2-yl)propanoate is sourced from PubChem (CID 114080383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).