ethyl 2-amino-3-[2-(cyclopenten-1-yl)ethylamino]-3-oxopropanoate

C12H20N2O3 — CID 106175416

IUPACethyl 2-amino-3-[2-(cyclopenten-1-yl)ethylamino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)NCCC1=CCCC1
InChIInChI=1S/C12H20N2O3/c1-2-17-12(16)10(13)11(15)14-8-7-9-5-3-4-6-9/h5,10H,2-4,6-8,13H2,1H3,(H,14,15)
InChIKeyYTLSBVZSJQXNIR-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.49
Rot. Bonds6

About ethyl 2-amino-3-[2-(cyclopenten-1-yl)ethylamino]-3-oxopropanoate

ethyl 2-amino-3-[2-(cyclopenten-1-yl)ethylamino]-3-oxopropanoate (PubChem CID 106175416) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 2-amino-3-[2-(cyclopenten-1-yl)ethylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[2-(cyclopenten-1-yl)ethylamino]-3-oxopropanoate
PubChem CID106175416
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nameethyl 2-amino-3-[2-(cyclopenten-1-yl)ethylamino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)NCCC1=CCCC1
InChIInChI=1S/C12H20N2O3/c1-2-17-12(16)10(13)11(15)14-8-7-9-5-3-4-6-9/h5,10H,2-4,6-8,13H2,1H3,(H,14,15)
InChIKeyYTLSBVZSJQXNIR-UHFFFAOYSA-N
XLogP0.49
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[2-(cyclopenten-1-yl)ethylamino]-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-3-[2-(cyclopenten-1-yl)ethylamino]-3-oxopropanoate (CID 106175416) is ethyl 2-amino-3-[2-(cyclopenten-1-yl)ethylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-3-[2-(cyclopenten-1-yl)ethylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-3-[2-(cyclopenten-1-yl)ethylamino]-3-oxopropanoate is CCOC(=O)C(N)C(=O)NCCC1=CCCC1.
What is the InChIKey of ethyl 2-amino-3-[2-(cyclopenten-1-yl)ethylamino]-3-oxopropanoate?
The InChIKey is YTLSBVZSJQXNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-2-17-12(16)10(13)11(15)14-8-7-9-5-3-4-6-9/h5,10H,2-4,6-8,13H2,1H3,(H,14,15).
What are the key properties of ethyl 2-amino-3-[2-(cyclopenten-1-yl)ethylamino]-3-oxopropanoate?
ethyl 2-amino-3-[2-(cyclopenten-1-yl)ethylamino]-3-oxopropanoate has a molecular weight of 240.30 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[2-(cyclopenten-1-yl)ethylamino]-3-oxopropanoate is sourced from PubChem (CID 106175416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).