butyl 2-(3-cyclopropyl-2-oxoimidazol-1-yl)acetate

C12H18N2O3 — CID 80580678

IUPACbutyl 2-(3-cyclopropyl-2-oxoimidazol-1-yl)acetate
SMILESCCCCOC(=O)Cn1ccn(C2CC2)c1=O
InChIInChI=1S/C12H18N2O3/c1-2-3-8-17-11(15)9-13-6-7-14(12(13)16)10-4-5-10/h6-7,10H,2-5,8-9H2,1H3
InChIKeyCTTPKWGKGPOYGS-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.33
Rot. Bonds6

About butyl 2-(3-cyclopropyl-2-oxoimidazol-1-yl)acetate

butyl 2-(3-cyclopropyl-2-oxoimidazol-1-yl)acetate (PubChem CID 80580678) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is butyl 2-(3-cyclopropyl-2-oxoimidazol-1-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(3-cyclopropyl-2-oxoimidazol-1-yl)acetate
PubChem CID80580678
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namebutyl 2-(3-cyclopropyl-2-oxoimidazol-1-yl)acetate
SMILESCCCCOC(=O)Cn1ccn(C2CC2)c1=O
InChIInChI=1S/C12H18N2O3/c1-2-3-8-17-11(15)9-13-6-7-14(12(13)16)10-4-5-10/h6-7,10H,2-5,8-9H2,1H3
InChIKeyCTTPKWGKGPOYGS-UHFFFAOYSA-N
XLogP1.33
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-(3-cyclopropyl-2-oxoimidazol-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-cyclopropyl-2-oxoimidazol-1-yl)acetate?
The IUPAC name of butyl 2-(3-cyclopropyl-2-oxoimidazol-1-yl)acetate (CID 80580678) is butyl 2-(3-cyclopropyl-2-oxoimidazol-1-yl)acetate.
What is the SMILES notation for butyl 2-(3-cyclopropyl-2-oxoimidazol-1-yl)acetate?
The canonical SMILES for butyl 2-(3-cyclopropyl-2-oxoimidazol-1-yl)acetate is CCCCOC(=O)Cn1ccn(C2CC2)c1=O.
What is the InChIKey of butyl 2-(3-cyclopropyl-2-oxoimidazol-1-yl)acetate?
The InChIKey is CTTPKWGKGPOYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-2-3-8-17-11(15)9-13-6-7-14(12(13)16)10-4-5-10/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of butyl 2-(3-cyclopropyl-2-oxoimidazol-1-yl)acetate?
butyl 2-(3-cyclopropyl-2-oxoimidazol-1-yl)acetate has a molecular weight of 238.29 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-cyclopropyl-2-oxoimidazol-1-yl)acetate is sourced from PubChem (CID 80580678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).