tert-butyl 3-(quinoxalin-5-ylmethoxy)propanoate

C16H20N2O3 — CID 166003207

IUPACtert-butyl 3-(quinoxalin-5-ylmethoxy)propanoate
SMILESCC(C)(C)OC(=O)CCOCc1cccc2nccnc12
InChIInChI=1S/C16H20N2O3/c1-16(2,3)21-14(19)7-10-20-11-12-5-4-6-13-15(12)18-9-8-17-13/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyUMOPZCPPJHIZJS-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.88
Rot. Bonds5

About tert-butyl 3-(quinoxalin-5-ylmethoxy)propanoate

tert-butyl 3-(quinoxalin-5-ylmethoxy)propanoate (PubChem CID 166003207) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl 3-(quinoxalin-5-ylmethoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(quinoxalin-5-ylmethoxy)propanoate
PubChem CID166003207
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nametert-butyl 3-(quinoxalin-5-ylmethoxy)propanoate
SMILESCC(C)(C)OC(=O)CCOCc1cccc2nccnc12
InChIInChI=1S/C16H20N2O3/c1-16(2,3)21-14(19)7-10-20-11-12-5-4-6-13-15(12)18-9-8-17-13/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyUMOPZCPPJHIZJS-UHFFFAOYSA-N
XLogP2.88
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(pyridin-2-ylmethoxy)propanoate
CID 14833129
tert-butyl 3-(furan-2-ylmethoxy)propanoate
CID 14833126
3-hydroxy-3-methyl-4-quinoxalin-5-ylbutanamide
CID 67647848
tert-butyl 3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 18374585
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170917699
tert-butyl 3-(3-tert-butylphenoxy)propanoate
CID 116659158
tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate
CID 116659124
tert-butyl 3-(quinolin-8-ylmethylamino)propanoate
CID 103700021
tert-butyl 3-[2-[2-[3-(dihydroxymethyl)phenoxy]ethoxy]ethoxy]propanoate
CID 144887862
4-O-tert-butyl 1-O-quinolin-4-yl butanedioate
CID 175434641
tert-butyl 3-[2-[2-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate
CID 67427098

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(quinoxalin-5-ylmethoxy)propanoate?
The IUPAC name of tert-butyl 3-(quinoxalin-5-ylmethoxy)propanoate (CID 166003207) is tert-butyl 3-(quinoxalin-5-ylmethoxy)propanoate.
What is the SMILES notation for tert-butyl 3-(quinoxalin-5-ylmethoxy)propanoate?
The canonical SMILES for tert-butyl 3-(quinoxalin-5-ylmethoxy)propanoate is CC(C)(C)OC(=O)CCOCc1cccc2nccnc12.
What is the InChIKey of tert-butyl 3-(quinoxalin-5-ylmethoxy)propanoate?
The InChIKey is UMOPZCPPJHIZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2,3)21-14(19)7-10-20-11-12-5-4-6-13-15(12)18-9-8-17-13/h4-6,8-9H,7,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-(quinoxalin-5-ylmethoxy)propanoate?
tert-butyl 3-(quinoxalin-5-ylmethoxy)propanoate has a molecular weight of 288.35 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(quinoxalin-5-ylmethoxy)propanoate is sourced from PubChem (CID 166003207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).