propyl 3-aminoprop-2-enoate

C6H11NO2 — CID 154061664

IUPACpropyl 3-aminoprop-2-enoate
SMILESCCCOC(=O)C=CN
InChIInChI=1S/C6H11NO2/c1-2-5-9-6(8)3-4-7/h3-4H,2,5,7H2,1H3
InChIKeyRHZUCBDJZVSUPD-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.41
Rot. Bonds3

About propyl 3-aminoprop-2-enoate

propyl 3-aminoprop-2-enoate (PubChem CID 154061664) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is propyl 3-aminoprop-2-enoate.

Molecular Properties

Compound Namepropyl 3-aminoprop-2-enoate
PubChem CID154061664
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Namepropyl 3-aminoprop-2-enoate
SMILESCCCOC(=O)C=CN
InChIInChI=1S/C6H11NO2/c1-2-5-9-6(8)3-4-7/h3-4H,2,5,7H2,1H3
InChIKeyRHZUCBDJZVSUPD-UHFFFAOYSA-N
XLogP0.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.41
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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Related Compounds

pentyl (E)-3-aminoprop-2-enoate
CID 89288114
strontium bis((E)-4-oxo-4-propoxybut-2-enoate)
CID 11524184
1-O-propyl 4-O-silyl but-2-enedioate
CID 154277223
propyl 3-(methylamino)prop-2-enoate;hydrochloride
CID 141042044
3-oxo-3-propoxyprop-1-ene-1-sulfonic acid
CID 54108023
propyl 3-(ethylamino)prop-2-enoate
CID 141042047
4-O-[dibutyl-(4-oxo-4-propoxybut-2-enoyl)oxystannyl] 1-O-propyl but-2-enedioate
CID 73307682
4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate
CID 91717412
propyl 5-methyl-4-oxohexa-2,5-dienoate
CID 175550756
propyl hepta-2,4,6-trienoate
CID 91134520
CID 57489595
CID 57489595
propyl (E)-3-cyclopentylprop-2-enoate
CID 10679014

Frequently Asked Questions

What is the IUPAC name of propyl 3-aminoprop-2-enoate?
The IUPAC name of propyl 3-aminoprop-2-enoate (CID 154061664) is propyl 3-aminoprop-2-enoate.
What is the SMILES notation for propyl 3-aminoprop-2-enoate?
The canonical SMILES for propyl 3-aminoprop-2-enoate is CCCOC(=O)C=CN.
What is the InChIKey of propyl 3-aminoprop-2-enoate?
The InChIKey is RHZUCBDJZVSUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-2-5-9-6(8)3-4-7/h3-4H,2,5,7H2,1H3.
What are the key properties of propyl 3-aminoprop-2-enoate?
propyl 3-aminoprop-2-enoate has a molecular weight of 129.16 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-aminoprop-2-enoate is sourced from PubChem (CID 154061664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).