methyl 4-(prop-2-enoylamino)butanoate

C8H13NO3 — CID 54008551

IUPACmethyl 4-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)NCCCC(=O)OC
InChIInChI=1S/C8H13NO3/c1-3-7(10)9-6-4-5-8(11)12-2/h3H,1,4-6H2,2H3,(H,9,10)
InChIKeyLSDXLGXODTVNSU-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.24
Rot. Bonds5

About methyl 4-(prop-2-enoylamino)butanoate

methyl 4-(prop-2-enoylamino)butanoate (PubChem CID 54008551) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 4-(prop-2-enoylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(prop-2-enoylamino)butanoate
PubChem CID54008551
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 4-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)NCCCC(=O)OC
InChIInChI=1S/C8H13NO3/c1-3-7(10)9-6-4-5-8(11)12-2/h3H,1,4-6H2,2H3,(H,9,10)
InChIKeyLSDXLGXODTVNSU-UHFFFAOYSA-N
XLogP0.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(Prop-2-enamido)butanoic acid
CID 324232
Methyl 3-(prop-2-enamido)propanoate
CID 15609289
Sodium 4-acrylamidobutanoate
CID 129762694
Methyl 4-(allylamino)-4-oxobutanoate
CID 10975937
N-(4-methoxybutyl)prop-2-enamide
CID 13587536
Ethyl 4-(prop-2-enoylamino)butanoate
CID 22081735
4-[[(E)-but-2-enoyl]amino]butanoic acid
CID 24695574
Methyl 4-(prop-2-enylamino)butanoate
CID 43216351
4-(Prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate
CID 58451795
4-(Prop-2-enoylamino)butyl 2-methylpropanoate
CID 59532850
Propan-2-yl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate
CID 59532919
(E)-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobut-2-enoic acid
CID 60940499

Frequently Asked Questions

What is the IUPAC name of methyl 4-(prop-2-enoylamino)butanoate?
The IUPAC name of methyl 4-(prop-2-enoylamino)butanoate (CID 54008551) is methyl 4-(prop-2-enoylamino)butanoate.
What is the SMILES notation for methyl 4-(prop-2-enoylamino)butanoate?
The canonical SMILES for methyl 4-(prop-2-enoylamino)butanoate is C=CC(=O)NCCCC(=O)OC.
What is the InChIKey of methyl 4-(prop-2-enoylamino)butanoate?
The InChIKey is LSDXLGXODTVNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-7(10)9-6-4-5-8(11)12-2/h3H,1,4-6H2,2H3,(H,9,10).
What are the key properties of methyl 4-(prop-2-enoylamino)butanoate?
methyl 4-(prop-2-enoylamino)butanoate has a molecular weight of 171.20 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(prop-2-enoylamino)butanoate is sourced from PubChem (CID 54008551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).