methyl 4-acetamidobutanoate

C7H13NO3 — CID 12806311

IUPACmethyl 4-acetamidobutanoate
SMILESCOC(=O)CCCNC(C)=O
InChIInChI=1S/C7H13NO3/c1-6(9)8-5-3-4-7(10)11-2/h3-5H2,1-2H3,(H,8,9)
InChIKeyWVBYDQHWBZLOAA-UHFFFAOYSA-N
MW159.19 g/mol
LogP0.08
Rot. Bonds4

About methyl 4-acetamidobutanoate

methyl 4-acetamidobutanoate (PubChem CID 12806311) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is methyl 4-acetamidobutanoate.

Molecular Properties

Compound Namemethyl 4-acetamidobutanoate
PubChem CID12806311
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Namemethyl 4-acetamidobutanoate
SMILESCOC(=O)CCCNC(C)=O
InChIInChI=1S/C7H13NO3/c1-6(9)8-5-3-4-7(10)11-2/h3-5H2,1-2H3,(H,8,9)
InChIKeyWVBYDQHWBZLOAA-UHFFFAOYSA-N
XLogP0.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamidobutanoate?
The IUPAC name of methyl 4-acetamidobutanoate (CID 12806311) is methyl 4-acetamidobutanoate.
What is the SMILES notation for methyl 4-acetamidobutanoate?
The canonical SMILES for methyl 4-acetamidobutanoate is COC(=O)CCCNC(C)=O.
What is the InChIKey of methyl 4-acetamidobutanoate?
The InChIKey is WVBYDQHWBZLOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-6(9)8-5-3-4-7(10)11-2/h3-5H2,1-2H3,(H,8,9).
What are the key properties of methyl 4-acetamidobutanoate?
methyl 4-acetamidobutanoate has a molecular weight of 159.19 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamidobutanoate is sourced from PubChem (CID 12806311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).