methyl 3-[di(propan-2-yl)amino]-3-methylbutanoate

C12H25NO2 — CID 134989274

IUPACmethyl 3-[di(propan-2-yl)amino]-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)N(C(C)C)C(C)C
InChIInChI=1S/C12H25NO2/c1-9(2)13(10(3)4)12(5,6)8-11(14)15-7/h9-10H,8H2,1-7H3
InChIKeyZXDHYCYUSXZOPN-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.45
Rot. Bonds5

About methyl 3-[di(propan-2-yl)amino]-3-methylbutanoate

methyl 3-[di(propan-2-yl)amino]-3-methylbutanoate (PubChem CID 134989274) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is methyl 3-[di(propan-2-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[di(propan-2-yl)amino]-3-methylbutanoate
PubChem CID134989274
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Namemethyl 3-[di(propan-2-yl)amino]-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)N(C(C)C)C(C)C
InChIInChI=1S/C12H25NO2/c1-9(2)13(10(3)4)12(5,6)8-11(14)15-7/h9-10H,8H2,1-7H3
InChIKeyZXDHYCYUSXZOPN-UHFFFAOYSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[di(propan-2-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 3-[di(propan-2-yl)amino]-3-methylbutanoate (CID 134989274) is methyl 3-[di(propan-2-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 3-[di(propan-2-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 3-[di(propan-2-yl)amino]-3-methylbutanoate is COC(=O)CC(C)(C)N(C(C)C)C(C)C.
What is the InChIKey of methyl 3-[di(propan-2-yl)amino]-3-methylbutanoate?
The InChIKey is ZXDHYCYUSXZOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-9(2)13(10(3)4)12(5,6)8-11(14)15-7/h9-10H,8H2,1-7H3.
What are the key properties of methyl 3-[di(propan-2-yl)amino]-3-methylbutanoate?
methyl 3-[di(propan-2-yl)amino]-3-methylbutanoate has a molecular weight of 215.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[di(propan-2-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 134989274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).