methyl 2-(prop-2-enylamino)butanoate

C8H15NO2 — CID 62354466

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

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

methyl 2-(prop-2-enylamino)butanoate (PubChem CID 62354466) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is methyl 2-(prop-2-enylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-(prop-2-enylamino)butanoate
PubChem CID62354466
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namemethyl 2-(prop-2-enylamino)butanoate
SMILESC=CCNC(CC)C(=O)OC
InChIInChI=1S/C8H15NO2/c1-4-6-9-7(5-2)8(10)11-3/h4,7,9H,1,5-6H2,2-3H3
InChIKeyZOVKVCXWSKDHPU-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'}

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Related Compounds

Methyl 1,2,3,6-tetrahydropyridine-2-carboxylate hydrochloride
CID 145874787
methyl (2S)-4-methyl-2-(prop-2-enylamino)pentanoate
CID 11148120
Methyl 2-[(prop-2-en-1-yl)amino]acetate
CID 13454969
(r)-Methyl 1,2,3,6-tetrahydropyridine-2-carboxylate
CID 92469158
Methyl 2-acryloylaminobutanoate
CID 129752921
Methyl 1,2,3,6-tetrahydropyridine-2-carboxylate
CID 45089941
methyl (2S)-2-[[(2R)-2-fluoropropyl]amino]but-3-enoate
CID 134566297
methyl (2S)-3-methyl-2-(prop-2-enylamino)butanoate
CID 10313308
Methyl-2-acetylamino-4-pentenoate
CID 15289013
Methyl 1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride
CID 135006405
methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate
CID 135038507
(1-Methoxy-1-oxopent-4-en-2-yl)-prop-2-enylazanium chloride
CID 135077915

Frequently Asked Questions

What is the IUPAC name of methyl 2-(prop-2-enylamino)butanoate?
The IUPAC name of methyl 2-(prop-2-enylamino)butanoate (CID 62354466) is methyl 2-(prop-2-enylamino)butanoate.
What is the SMILES notation for methyl 2-(prop-2-enylamino)butanoate?
The canonical SMILES for methyl 2-(prop-2-enylamino)butanoate is C=CCNC(CC)C(=O)OC.
What is the InChIKey of methyl 2-(prop-2-enylamino)butanoate?
The InChIKey is ZOVKVCXWSKDHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-6-9-7(5-2)8(10)11-3/h4,7,9H,1,5-6H2,2-3H3.
What are the key properties of methyl 2-(prop-2-enylamino)butanoate?
methyl 2-(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 2-(prop-2-enylamino)butanoate is sourced from PubChem (CID 62354466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).