methyl 3-(prop-2-enylamino)butanoate

C8H15NO2 — CID 43536545

IUPACmethyl 3-(prop-2-enylamino)butanoate
SMILESC=CCNC(C)CC(=O)OC
InChIInChI=1S/C8H15NO2/c1-4-5-9-7(2)6-8(10)11-3/h4,7,9H,1,5-6H2,2-3H3
InChIKeyJRKYCXKKTZJGOM-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.71
Rot. Bonds5

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

methyl 3-(prop-2-enylamino)butanoate (PubChem CID 43536545) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is methyl 3-(prop-2-enylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-(prop-2-enylamino)butanoate
PubChem CID43536545
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namemethyl 3-(prop-2-enylamino)butanoate
SMILESC=CCNC(C)CC(=O)OC
InChIInChI=1S/C8H15NO2/c1-4-5-9-7(2)6-8(10)11-3/h4,7,9H,1,5-6H2,2-3H3
InChIKeyJRKYCXKKTZJGOM-UHFFFAOYSA-N
XLogP0.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(prop-2-enylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-(N-allylamino)propionate
CID 21824743
Ethyl 3-(allylamino)butanoate
CID 61714715
Methyl 2-methyl-3-(prop-2-enylamino)butanoate
CID 79392348
Tert-butyl 2-methyl-3-(prop-2-enylamino)butanoate
CID 134883962
Ethyl 3-(allylamino)propanoate
CID 12455818
3-(2-Propen-1-ylamino)-butanoic acid
CID 14093038
Methyl 4-(prop-2-enylamino)butanoate
CID 43216351
Methyl 2-methyl-3-[(prop-2-en-1-yl)amino]propanoate
CID 43398422
Butyl 3-(prop-2-enylamino)propanoate
CID 53672465
Methyl 3-[bis(prop-2-enyl)amino]butanoate
CID 62254170
Methyl 2-(prop-2-enylamino)butanoate
CID 62354466
Methyl 3-(but-3-enylamino)propanoate
CID 64315815

Frequently Asked Questions

What is the IUPAC name of methyl 3-(prop-2-enylamino)butanoate?
The IUPAC name of methyl 3-(prop-2-enylamino)butanoate (CID 43536545) is methyl 3-(prop-2-enylamino)butanoate.
What is the SMILES notation for methyl 3-(prop-2-enylamino)butanoate?
The canonical SMILES for methyl 3-(prop-2-enylamino)butanoate is C=CCNC(C)CC(=O)OC.
What is the InChIKey of methyl 3-(prop-2-enylamino)butanoate?
The InChIKey is JRKYCXKKTZJGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-5-9-7(2)6-8(10)11-3/h4,7,9H,1,5-6H2,2-3H3.
What are the key properties of methyl 3-(prop-2-enylamino)butanoate?
methyl 3-(prop-2-enylamino)butanoate has a molecular weight of 157.21 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(prop-2-enylamino)butanoate is sourced from PubChem (CID 43536545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).