1-O-cyclopentyl 3-O-methyl 2-(1-cyclopentylimidazol-4-yl)propanedioate

C17H24N2O4 — CID 69250022

IUPAC1-O-cyclopentyl 3-O-methyl 2-(1-cyclopentylimidazol-4-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC1CCCC1)c1cn(C2CCCC2)cn1
InChIInChI=1S/C17H24N2O4/c1-22-16(20)15(17(21)23-13-8-4-5-9-13)14-10-19(11-18-14)12-6-2-3-7-12/h10-13,15H,2-9H2,1H3
InChIKeySBDURDZSCYRTAA-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.74
Rot. Bonds5

About 1-O-cyclopentyl 3-O-methyl 2-(1-cyclopentylimidazol-4-yl)propanedioate

1-O-cyclopentyl 3-O-methyl 2-(1-cyclopentylimidazol-4-yl)propanedioate (PubChem CID 69250022) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-O-cyclopentyl 3-O-methyl 2-(1-cyclopentylimidazol-4-yl)propanedioate.

Molecular Properties

Compound Name1-O-cyclopentyl 3-O-methyl 2-(1-cyclopentylimidazol-4-yl)propanedioate
PubChem CID69250022
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name1-O-cyclopentyl 3-O-methyl 2-(1-cyclopentylimidazol-4-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC1CCCC1)c1cn(C2CCCC2)cn1
InChIInChI=1S/C17H24N2O4/c1-22-16(20)15(17(21)23-13-8-4-5-9-13)14-10-19(11-18-14)12-6-2-3-7-12/h10-13,15H,2-9H2,1H3
InChIKeySBDURDZSCYRTAA-UHFFFAOYSA-N
XLogP2.74
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-cyclopentyl 3-O-methyl 2-(1-cyclopentylimidazol-4-yl)propanedioate?
The IUPAC name of 1-O-cyclopentyl 3-O-methyl 2-(1-cyclopentylimidazol-4-yl)propanedioate (CID 69250022) is 1-O-cyclopentyl 3-O-methyl 2-(1-cyclopentylimidazol-4-yl)propanedioate.
What is the SMILES notation for 1-O-cyclopentyl 3-O-methyl 2-(1-cyclopentylimidazol-4-yl)propanedioate?
The canonical SMILES for 1-O-cyclopentyl 3-O-methyl 2-(1-cyclopentylimidazol-4-yl)propanedioate is COC(=O)C(C(=O)OC1CCCC1)c1cn(C2CCCC2)cn1.
What is the InChIKey of 1-O-cyclopentyl 3-O-methyl 2-(1-cyclopentylimidazol-4-yl)propanedioate?
The InChIKey is SBDURDZSCYRTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-22-16(20)15(17(21)23-13-8-4-5-9-13)14-10-19(11-18-14)12-6-2-3-7-12/h10-13,15H,2-9H2,1H3.
What are the key properties of 1-O-cyclopentyl 3-O-methyl 2-(1-cyclopentylimidazol-4-yl)propanedioate?
1-O-cyclopentyl 3-O-methyl 2-(1-cyclopentylimidazol-4-yl)propanedioate has a molecular weight of 320.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-cyclopentyl 3-O-methyl 2-(1-cyclopentylimidazol-4-yl)propanedioate is sourced from PubChem (CID 69250022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).