methyl 2-acetamido-3,3-dimethylbutanoate

C9H17NO3 — CID 15042681

IUPACmethyl 2-acetamido-3,3-dimethylbutanoate
SMILESCOC(=O)C(NC(C)=O)C(C)(C)C
InChIInChI=1S/C9H17NO3/c1-6(11)10-7(8(12)13-5)9(2,3)4/h7H,1-5H3,(H,10,11)
InChIKeyMNKLWOGVQOMQHS-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.71
Rot. Bonds2

About methyl 2-acetamido-3,3-dimethylbutanoate

methyl 2-acetamido-3,3-dimethylbutanoate (PubChem CID 15042681) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 2-acetamido-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3,3-dimethylbutanoate
PubChem CID15042681
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 2-acetamido-3,3-dimethylbutanoate
SMILESCOC(=O)C(NC(C)=O)C(C)(C)C
InChIInChI=1S/C9H17NO3/c1-6(11)10-7(8(12)13-5)9(2,3)4/h7H,1-5H3,(H,10,11)
InChIKeyMNKLWOGVQOMQHS-UHFFFAOYSA-N
XLogP0.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3,3-dimethylbutanoate?
The IUPAC name of methyl 2-acetamido-3,3-dimethylbutanoate (CID 15042681) is methyl 2-acetamido-3,3-dimethylbutanoate.
What is the SMILES notation for methyl 2-acetamido-3,3-dimethylbutanoate?
The canonical SMILES for methyl 2-acetamido-3,3-dimethylbutanoate is COC(=O)C(NC(C)=O)C(C)(C)C.
What is the InChIKey of methyl 2-acetamido-3,3-dimethylbutanoate?
The InChIKey is MNKLWOGVQOMQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6(11)10-7(8(12)13-5)9(2,3)4/h7H,1-5H3,(H,10,11).
What are the key properties of methyl 2-acetamido-3,3-dimethylbutanoate?
methyl 2-acetamido-3,3-dimethylbutanoate has a molecular weight of 187.24 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3,3-dimethylbutanoate is sourced from PubChem (CID 15042681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).