tert-butyl 3-acetamidopropanoate

C9H17NO3 — CID 19102537

IUPACtert-butyl 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO3/c1-7(11)10-6-5-8(12)13-9(2,3)4/h5-6H2,1-4H3,(H,10,11)
InChIKeyINIIDHXJMONHDV-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.85
Rot. Bonds3

About tert-butyl 3-acetamidopropanoate

tert-butyl 3-acetamidopropanoate (PubChem CID 19102537) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is tert-butyl 3-acetamidopropanoate.

Molecular Properties

Compound Nametert-butyl 3-acetamidopropanoate
PubChem CID19102537
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nametert-butyl 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO3/c1-7(11)10-6-5-8(12)13-9(2,3)4/h5-6H2,1-4H3,(H,10,11)
InChIKeyINIIDHXJMONHDV-UHFFFAOYSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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 tert-butyl 3-acetamidopropanoate?
The IUPAC name of tert-butyl 3-acetamidopropanoate (CID 19102537) is tert-butyl 3-acetamidopropanoate.
What is the SMILES notation for tert-butyl 3-acetamidopropanoate?
The canonical SMILES for tert-butyl 3-acetamidopropanoate is CC(=O)NCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-acetamidopropanoate?
The InChIKey is INIIDHXJMONHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(11)10-6-5-8(12)13-9(2,3)4/h5-6H2,1-4H3,(H,10,11).
What are the key properties of tert-butyl 3-acetamidopropanoate?
tert-butyl 3-acetamidopropanoate has a molecular weight of 187.24 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetamidopropanoate is sourced from PubChem (CID 19102537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).