ethyl 3-acetamido-3-methylbutanoate

C9H17NO3 — CID 154708782

IUPACethyl 3-acetamido-3-methylbutanoate
SMILESCCOC(=O)CC(C)(C)NC(C)=O
InChIInChI=1S/C9H17NO3/c1-5-13-8(12)6-9(3,4)10-7(2)11/h5-6H2,1-4H3,(H,10,11)
InChIKeyASEIBGWGMUPSKU-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.85
Rot. Bonds4

About ethyl 3-acetamido-3-methylbutanoate

ethyl 3-acetamido-3-methylbutanoate (PubChem CID 154708782) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl 3-acetamido-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-acetamido-3-methylbutanoate
PubChem CID154708782
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl 3-acetamido-3-methylbutanoate
SMILESCCOC(=O)CC(C)(C)NC(C)=O
InChIInChI=1S/C9H17NO3/c1-5-13-8(12)6-9(3,4)10-7(2)11/h5-6H2,1-4H3,(H,10,11)
InChIKeyASEIBGWGMUPSKU-UHFFFAOYSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetamido-3-methylbutanoate?
The IUPAC name of ethyl 3-acetamido-3-methylbutanoate (CID 154708782) is ethyl 3-acetamido-3-methylbutanoate.
What is the SMILES notation for ethyl 3-acetamido-3-methylbutanoate?
The canonical SMILES for ethyl 3-acetamido-3-methylbutanoate is CCOC(=O)CC(C)(C)NC(C)=O.
What is the InChIKey of ethyl 3-acetamido-3-methylbutanoate?
The InChIKey is ASEIBGWGMUPSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-13-8(12)6-9(3,4)10-7(2)11/h5-6H2,1-4H3,(H,10,11).
What are the key properties of ethyl 3-acetamido-3-methylbutanoate?
ethyl 3-acetamido-3-methylbutanoate has a molecular weight of 187.24 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetamido-3-methylbutanoate is sourced from PubChem (CID 154708782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).