ethyl 4-imidazol-1-ylbutanoate

C9H14N2O2 — CID 3055389

IUPACethyl 4-imidazol-1-ylbutanoate
SMILESCCOC(=O)CCCn1ccnc1
InChIInChI=1S/C9H14N2O2/c1-2-13-9(12)4-3-6-11-7-5-10-8-11/h5,7-8H,2-4,6H2,1H3
InChIKeyRDNHWIOBCYOAMM-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.23
Rot. Bonds5

About ethyl 4-imidazol-1-ylbutanoate

ethyl 4-imidazol-1-ylbutanoate (PubChem CID 3055389) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 4-imidazol-1-ylbutanoate.

Molecular Properties

Compound Nameethyl 4-imidazol-1-ylbutanoate
PubChem CID3055389
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nameethyl 4-imidazol-1-ylbutanoate
SMILESCCOC(=O)CCCn1ccnc1
InChIInChI=1S/C9H14N2O2/c1-2-13-9(12)4-3-6-11-7-5-10-8-11/h5,7-8H,2-4,6H2,1H3
InChIKeyRDNHWIOBCYOAMM-UHFFFAOYSA-N
XLogP1.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-imidazol-1-ylbutanoate?
The IUPAC name of ethyl 4-imidazol-1-ylbutanoate (CID 3055389) is ethyl 4-imidazol-1-ylbutanoate.
What is the SMILES notation for ethyl 4-imidazol-1-ylbutanoate?
The canonical SMILES for ethyl 4-imidazol-1-ylbutanoate is CCOC(=O)CCCn1ccnc1.
What is the InChIKey of ethyl 4-imidazol-1-ylbutanoate?
The InChIKey is RDNHWIOBCYOAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-13-9(12)4-3-6-11-7-5-10-8-11/h5,7-8H,2-4,6H2,1H3.
What are the key properties of ethyl 4-imidazol-1-ylbutanoate?
ethyl 4-imidazol-1-ylbutanoate has a molecular weight of 182.22 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-imidazol-1-ylbutanoate is sourced from PubChem (CID 3055389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).