methyl 3-(prop-2-enoylamino)butanoate

C8H13NO3 — CID 139498956

IUPACmethyl 3-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)NC(C)CC(=O)OC
InChIInChI=1S/C8H13NO3/c1-4-7(10)9-6(2)5-8(11)12-3/h4,6H,1,5H2,2-3H3,(H,9,10)
InChIKeyKXLMFLOIIASUBW-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.24
Rot. Bonds4

About methyl 3-(prop-2-enoylamino)butanoate

methyl 3-(prop-2-enoylamino)butanoate (PubChem CID 139498956) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 3-(prop-2-enoylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-(prop-2-enoylamino)butanoate
PubChem CID139498956
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 3-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)NC(C)CC(=O)OC
InChIInChI=1S/C8H13NO3/c1-4-7(10)9-6(2)5-8(11)12-3/h4,6H,1,5H2,2-3H3,(H,9,10)
InChIKeyKXLMFLOIIASUBW-UHFFFAOYSA-N
XLogP0.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-methoxypropan-2-yl]prop-2-enamide
CID 118137430
N-(1-aminopropan-2-yl)prop-2-enamide;hydrobromide
CID 175039134
N-(5-trimethoxysilylpentan-2-yl)prop-2-enamide
CID 172553475
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777
methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl (3R)-3-(ethoxycarbonylamino)butanoate
CID 102236477
methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate
CID 134015690
dimethyl 3-buta-1,3-dien-2-ylpentanedioate
CID 11769793
N-[(2S)-1-sulfamoylpropan-2-yl]prop-2-enamide
CID 167837204
N,N'-bis[2-(prop-2-enoylamino)propyl]butanediamide
CID 101217114
N-[(1S)-1-hydroxyethyl]prop-2-enamide
CID 59985905
sodium N-propan-2-ylprop-2-enamide
CID 19004870

Frequently Asked Questions

What is the IUPAC name of methyl 3-(prop-2-enoylamino)butanoate?
The IUPAC name of methyl 3-(prop-2-enoylamino)butanoate (CID 139498956) is methyl 3-(prop-2-enoylamino)butanoate.
What is the SMILES notation for methyl 3-(prop-2-enoylamino)butanoate?
The canonical SMILES for methyl 3-(prop-2-enoylamino)butanoate is C=CC(=O)NC(C)CC(=O)OC.
What is the InChIKey of methyl 3-(prop-2-enoylamino)butanoate?
The InChIKey is KXLMFLOIIASUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-7(10)9-6(2)5-8(11)12-3/h4,6H,1,5H2,2-3H3,(H,9,10).
What are the key properties of methyl 3-(prop-2-enoylamino)butanoate?
methyl 3-(prop-2-enoylamino)butanoate has a molecular weight of 171.20 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(prop-2-enoylamino)butanoate is sourced from PubChem (CID 139498956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).