tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;ethane

C14H26N2O2 — CID 163271206

IUPACtert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;ethane
SMILESCC.Cc1ccn(C(C)(C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H20N2O2.C2H6/c1-9-7-8-14(13-9)12(5,6)10(15)16-11(2,3)4;1-2/h7-8H,1-6H3;1-2H3
InChIKeyMBDONAPJIJSSLE-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;ethane

tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;ethane (PubChem CID 163271206) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;ethane.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;ethane
PubChem CID163271206
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Nametert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;ethane
SMILESCC.Cc1ccn(C(C)(C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H20N2O2.C2H6/c1-9-7-8-14(13-9)12(5,6)10(15)16-11(2,3)4;1-2/h7-8H,1-6H3;1-2H3
InChIKeyMBDONAPJIJSSLE-UHFFFAOYSA-N
XLogP3.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;ethane?
The IUPAC name of tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;ethane (CID 163271206) is tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;ethane.
What is the SMILES notation for tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;ethane?
The canonical SMILES for tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;ethane is CC.Cc1ccn(C(C)(C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;ethane?
The InChIKey is MBDONAPJIJSSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2.C2H6/c1-9-7-8-14(13-9)12(5,6)10(15)16-11(2,3)4;1-2/h7-8H,1-6H3;1-2H3.
What are the key properties of tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;ethane?
tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;ethane has a molecular weight of 254.37 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;ethane is sourced from PubChem (CID 163271206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).