methyl 3-aminoprop-2-enoate

C4H7NO2 — CID 53425533

IUPACmethyl 3-aminoprop-2-enoate
SMILESCOC(=O)C=CN
InChIInChI=1S/C4H7NO2/c1-7-4(6)2-3-5/h2-3H,5H2,1H3
InChIKeyYHNZLOOOVQYYCP-UHFFFAOYSA-N
MW101.10 g/mol
LogP-0.37
Rot. Bonds1

About methyl 3-aminoprop-2-enoate

methyl 3-aminoprop-2-enoate (PubChem CID 53425533) has the molecular formula C4H7NO2 and a molecular weight of 101.10 g/mol. Its IUPAC name is methyl 3-aminoprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-aminoprop-2-enoate
PubChem CID53425533
Molecular FormulaC4H7NO2
Molecular Weight101.10 g/mol
Exact Mass101.05
IUPAC Namemethyl 3-aminoprop-2-enoate
SMILESCOC(=O)C=CN
InChIInChI=1S/C4H7NO2/c1-7-4(6)2-3-5/h2-3H,5H2,1H3
InChIKeyYHNZLOOOVQYYCP-UHFFFAOYSA-N
XLogP-0.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.10
LogP ≤ 5-0.37
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-aminoprop-2-enoate?
The IUPAC name of methyl 3-aminoprop-2-enoate (CID 53425533) is methyl 3-aminoprop-2-enoate.
What is the SMILES notation for methyl 3-aminoprop-2-enoate?
The canonical SMILES for methyl 3-aminoprop-2-enoate is COC(=O)C=CN.
What is the InChIKey of methyl 3-aminoprop-2-enoate?
The InChIKey is YHNZLOOOVQYYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2/c1-7-4(6)2-3-5/h2-3H,5H2,1H3.
What are the key properties of methyl 3-aminoprop-2-enoate?
methyl 3-aminoprop-2-enoate has a molecular weight of 101.10 g/mol, XLogP of -0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-aminoprop-2-enoate is sourced from PubChem (CID 53425533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).