1-aminoethyl prop-2-enoate;furan-2,5-dione

C9H11NO5 — CID 87091433

IUPAC1-aminoethyl prop-2-enoate;furan-2,5-dione
SMILESC=CC(=O)OC(C)N.O=C1C=CC(=O)O1
InChIInChI=1S/C5H9NO2.C4H2O3/c1-3-5(7)8-4(2)6;5-3-1-2-4(6)7-3/h3-4H,1,6H2,2H3;1-2H
InChIKeyUMBYDDHYWHDMDP-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.35
Rot. Bonds2

About 1-aminoethyl prop-2-enoate;furan-2,5-dione

1-aminoethyl prop-2-enoate;furan-2,5-dione (PubChem CID 87091433) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is 1-aminoethyl prop-2-enoate;furan-2,5-dione.

Molecular Properties

Compound Name1-aminoethyl prop-2-enoate;furan-2,5-dione
PubChem CID87091433
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name1-aminoethyl prop-2-enoate;furan-2,5-dione
SMILESC=CC(=O)OC(C)N.O=C1C=CC(=O)O1
InChIInChI=1S/C5H9NO2.C4H2O3/c1-3-5(7)8-4(2)6;5-3-1-2-4(6)7-3/h3-4H,1,6H2,2H3;1-2H
InChIKeyUMBYDDHYWHDMDP-UHFFFAOYSA-N
XLogP-0.35
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl prop-2-enoate;furan-2,5-dione;2-methylprop-1-ene
CID 157127999
furan-2,5-dione;tetrakis(prop-1-ene)
CID 90659509
sodium;furan-2,5-dione;prop-2-enoate
CID 23684593
N,N-dimethylprop-2-enamide;furan-2,5-dione
CID 131984550
1-sulfamoylethyl prop-2-enoate
CID 19880963
1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
1-carbonochloridoyloxyethyl prop-2-enoate
CID 56990003
(1-hydroxy-2-methylpropyl) prop-2-enoate
CID 23103213
1-dimethylarsanylethyl prop-2-enoate
CID 87979584
lithium;furan-2,5-dione;prop-2-enenitrile;prop-2-enoate
CID 175430507
1-phenylethyl prop-2-enoate
CID 175321764
1-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)ethyl prop-2-enoate
CID 163701901

Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl prop-2-enoate;furan-2,5-dione?
The IUPAC name of 1-aminoethyl prop-2-enoate;furan-2,5-dione (CID 87091433) is 1-aminoethyl prop-2-enoate;furan-2,5-dione.
What is the SMILES notation for 1-aminoethyl prop-2-enoate;furan-2,5-dione?
The canonical SMILES for 1-aminoethyl prop-2-enoate;furan-2,5-dione is C=CC(=O)OC(C)N.O=C1C=CC(=O)O1.
What is the InChIKey of 1-aminoethyl prop-2-enoate;furan-2,5-dione?
The InChIKey is UMBYDDHYWHDMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2.C4H2O3/c1-3-5(7)8-4(2)6;5-3-1-2-4(6)7-3/h3-4H,1,6H2,2H3;1-2H.
What are the key properties of 1-aminoethyl prop-2-enoate;furan-2,5-dione?
1-aminoethyl prop-2-enoate;furan-2,5-dione has a molecular weight of 213.19 g/mol, XLogP of -0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl prop-2-enoate;furan-2,5-dione is sourced from PubChem (CID 87091433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).