ethyl 2-[3-(cyclopropylamino)propylamino]-1,3-oxazole-4-carboxylate

C12H19N3O3 — CID 113377151

IUPACethyl 2-[3-(cyclopropylamino)propylamino]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(NCCCNC2CC2)n1
InChIInChI=1S/C12H19N3O3/c1-2-17-11(16)10-8-18-12(15-10)14-7-3-6-13-9-4-5-9/h8-9,13H,2-7H2,1H3,(H,14,15)
InChIKeyKLWINRVWAJYFEJ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.41
Rot. Bonds8

About ethyl 2-[3-(cyclopropylamino)propylamino]-1,3-oxazole-4-carboxylate

ethyl 2-[3-(cyclopropylamino)propylamino]-1,3-oxazole-4-carboxylate (PubChem CID 113377151) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 2-[3-(cyclopropylamino)propylamino]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(cyclopropylamino)propylamino]-1,3-oxazole-4-carboxylate
PubChem CID113377151
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nameethyl 2-[3-(cyclopropylamino)propylamino]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(NCCCNC2CC2)n1
InChIInChI=1S/C12H19N3O3/c1-2-17-11(16)10-8-18-12(15-10)14-7-3-6-13-9-4-5-9/h8-9,13H,2-7H2,1H3,(H,14,15)
InChIKeyKLWINRVWAJYFEJ-UHFFFAOYSA-N
XLogP1.41
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(cyclopropylamino)propylamino]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-(cyclopropylamino)propylamino]-1,3-oxazole-4-carboxylate (CID 113377151) is ethyl 2-[3-(cyclopropylamino)propylamino]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-(cyclopropylamino)propylamino]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-(cyclopropylamino)propylamino]-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(NCCCNC2CC2)n1.
What is the InChIKey of ethyl 2-[3-(cyclopropylamino)propylamino]-1,3-oxazole-4-carboxylate?
The InChIKey is KLWINRVWAJYFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-17-11(16)10-8-18-12(15-10)14-7-3-6-13-9-4-5-9/h8-9,13H,2-7H2,1H3,(H,14,15).
What are the key properties of ethyl 2-[3-(cyclopropylamino)propylamino]-1,3-oxazole-4-carboxylate?
ethyl 2-[3-(cyclopropylamino)propylamino]-1,3-oxazole-4-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(cyclopropylamino)propylamino]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 113377151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).