tert-butyl 3-[2-(2-cyanophenyl)ethoxy]propanoate

C16H21NO3 — CID 175204212

IUPACtert-butyl 3-[2-(2-cyanophenyl)ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCc1ccccc1C#N
InChIInChI=1S/C16H21NO3/c1-16(2,3)20-15(18)9-11-19-10-8-13-6-4-5-7-14(13)12-17/h4-7H,8-11H2,1-3H3
InChIKeyJOXCCUSNLXRREW-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.85
Rot. Bonds6

About tert-butyl 3-[2-(2-cyanophenyl)ethoxy]propanoate

tert-butyl 3-[2-(2-cyanophenyl)ethoxy]propanoate (PubChem CID 175204212) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-cyanophenyl)ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-cyanophenyl)ethoxy]propanoate
PubChem CID175204212
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl 3-[2-(2-cyanophenyl)ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCc1ccccc1C#N
InChIInChI=1S/C16H21NO3/c1-16(2,3)20-15(18)9-11-19-10-8-13-6-4-5-7-14(13)12-17/h4-7H,8-11H2,1-3H3
InChIKeyJOXCCUSNLXRREW-UHFFFAOYSA-N
XLogP2.85
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate
CID 116688160
2-(2-ethoxyethyl)benzonitrile
CID 134604790
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
2-[(2-methylpropan-2-yl)oxymethyl]benzonitrile
CID 29001545
trifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide
CID 167741397
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
CID 13459099
tert-butyl 3-(pyridin-2-ylmethoxy)propanoate
CID 14833129
tert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate
CID 107936041
tert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate
CID 91348965
tert-butyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]propanoate
CID 134839808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-cyanophenyl)ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-(2-cyanophenyl)ethoxy]propanoate (CID 175204212) is tert-butyl 3-[2-(2-cyanophenyl)ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-(2-cyanophenyl)ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-(2-cyanophenyl)ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCc1ccccc1C#N.
What is the InChIKey of tert-butyl 3-[2-(2-cyanophenyl)ethoxy]propanoate?
The InChIKey is JOXCCUSNLXRREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,3)20-15(18)9-11-19-10-8-13-6-4-5-7-14(13)12-17/h4-7H,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(2-cyanophenyl)ethoxy]propanoate?
tert-butyl 3-[2-(2-cyanophenyl)ethoxy]propanoate has a molecular weight of 275.35 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-cyanophenyl)ethoxy]propanoate is sourced from PubChem (CID 175204212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).