methyl 4-(prop-2-enylamino)butanoate

C8H15NO2 — CID 43216351

IUPACmethyl 4-(prop-2-enylamino)butanoate
SMILESC=CCNCCCC(=O)OC
InChIInChI=1S/C8H15NO2/c1-3-6-9-7-4-5-8(10)11-2/h3,9H,1,4-7H2,2H3
InChIKeyBXUXDIZYDBYCBX-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.72
Rot. Bonds6

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

methyl 4-(prop-2-enylamino)butanoate (PubChem CID 43216351) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is methyl 4-(prop-2-enylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(prop-2-enylamino)butanoate
PubChem CID43216351
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namemethyl 4-(prop-2-enylamino)butanoate
SMILESC=CCNCCCC(=O)OC
InChIInChI=1S/C8H15NO2/c1-3-6-9-7-4-5-8(10)11-2/h3,9H,1,4-7H2,2H3
InChIKeyBXUXDIZYDBYCBX-UHFFFAOYSA-N
XLogP0.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-(allylamino)-4-oxobutanoate
CID 10975937
4-(Prop-2-enylamino)butanoic acid
CID 24689720
4-[Bis(prop-2-enyl)azaniumyl]butanoate
CID 42177333
Methyl 3-[(prop-2-en-1-yl)amino]butanoate
CID 43536545
Methyl 4-(prop-2-enoylamino)butanoate
CID 54008551
Butyl 4-(prop-2-enylamino)butanoate
CID 54043239
Ethyl 4-(prop-2-enylamino)butanoate
CID 54298068
Ethyl 4-(pent-4-enylamino)butanoate
CID 64580485
Ethenyl 4-(butylamino)butanoate
CID 87552955
2-Methyl-4-(prop-2-enylamino)butanoic acid
CID 88813553
Prop-2-enyl 4-(methylamino)butanoate
CID 88938848
methyl (3R)-3-(prop-2-enylamino)butanoate
CID 93105557

Frequently Asked Questions

What is the IUPAC name of methyl 4-(prop-2-enylamino)butanoate?
The IUPAC name of methyl 4-(prop-2-enylamino)butanoate (CID 43216351) is methyl 4-(prop-2-enylamino)butanoate.
What is the SMILES notation for methyl 4-(prop-2-enylamino)butanoate?
The canonical SMILES for methyl 4-(prop-2-enylamino)butanoate is C=CCNCCCC(=O)OC.
What is the InChIKey of methyl 4-(prop-2-enylamino)butanoate?
The InChIKey is BXUXDIZYDBYCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-6-9-7-4-5-8(10)11-2/h3,9H,1,4-7H2,2H3.
What are the key properties of methyl 4-(prop-2-enylamino)butanoate?
methyl 4-(prop-2-enylamino)butanoate has a molecular weight of 157.21 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(prop-2-enylamino)butanoate is sourced from PubChem (CID 43216351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).