ethyl 2-[7-(hydroxymethylamino)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetate

C15H18N2O4 — CID 170006091

IUPACethyl 2-[7-(hydroxymethylamino)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetate
SMILESCCOC(=O)Cc1noc2c3c(ccc12)CC(NCO)C3
InChIInChI=1S/C15H18N2O4/c1-2-20-14(19)7-13-11-4-3-9-5-10(16-8-18)6-12(9)15(11)21-17-13/h3-4,10,16,18H,2,5-8H2,1H3
InChIKeyRHQFZOFJGLUXDT-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.94
Rot. Bonds5

About ethyl 2-[7-(hydroxymethylamino)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetate

ethyl 2-[7-(hydroxymethylamino)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetate (PubChem CID 170006091) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl 2-[7-(hydroxymethylamino)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(hydroxymethylamino)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetate
PubChem CID170006091
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Nameethyl 2-[7-(hydroxymethylamino)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetate
SMILESCCOC(=O)Cc1noc2c3c(ccc12)CC(NCO)C3
InChIInChI=1S/C15H18N2O4/c1-2-20-14(19)7-13-11-4-3-9-5-10(16-8-18)6-12(9)15(11)21-17-13/h3-4,10,16,18H,2,5-8H2,1H3
InChIKeyRHQFZOFJGLUXDT-UHFFFAOYSA-N
XLogP0.94
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(hydroxymethylamino)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetate?
The IUPAC name of ethyl 2-[7-(hydroxymethylamino)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetate (CID 170006091) is ethyl 2-[7-(hydroxymethylamino)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[7-(hydroxymethylamino)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[7-(hydroxymethylamino)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetate is CCOC(=O)Cc1noc2c3c(ccc12)CC(NCO)C3.
What is the InChIKey of ethyl 2-[7-(hydroxymethylamino)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetate?
The InChIKey is RHQFZOFJGLUXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-20-14(19)7-13-11-4-3-9-5-10(16-8-18)6-12(9)15(11)21-17-13/h3-4,10,16,18H,2,5-8H2,1H3.
What are the key properties of ethyl 2-[7-(hydroxymethylamino)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetate?
ethyl 2-[7-(hydroxymethylamino)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetate has a molecular weight of 290.32 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(hydroxymethylamino)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetate is sourced from PubChem (CID 170006091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).