tert-butyl 4-[(3-methyloxiran-2-yl)methoxy]benzoate

C15H20O4 — CID 22345537

IUPACtert-butyl 4-[(3-methyloxiran-2-yl)methoxy]benzoate
SMILESCC1OC1COc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H20O4/c1-10-13(18-10)9-17-12-7-5-11(6-8-12)14(16)19-15(2,3)4/h5-8,10,13H,9H2,1-4H3
InChIKeyPZTGVKDOCDOHIX-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.81
Rot. Bonds4

About tert-butyl 4-[(3-methyloxiran-2-yl)methoxy]benzoate

tert-butyl 4-[(3-methyloxiran-2-yl)methoxy]benzoate (PubChem CID 22345537) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is tert-butyl 4-[(3-methyloxiran-2-yl)methoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(3-methyloxiran-2-yl)methoxy]benzoate
PubChem CID22345537
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nametert-butyl 4-[(3-methyloxiran-2-yl)methoxy]benzoate
SMILESCC1OC1COc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H20O4/c1-10-13(18-10)9-17-12-7-5-11(6-8-12)14(16)19-15(2,3)4/h5-8,10,13H,9H2,1-4H3
InChIKeyPZTGVKDOCDOHIX-UHFFFAOYSA-N
XLogP2.81
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate
CID 20607537
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
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tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate
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tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
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CID 21473836
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate
CID 58778563
tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoate
CID 12018888

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-methyloxiran-2-yl)methoxy]benzoate?
The IUPAC name of tert-butyl 4-[(3-methyloxiran-2-yl)methoxy]benzoate (CID 22345537) is tert-butyl 4-[(3-methyloxiran-2-yl)methoxy]benzoate.
What is the SMILES notation for tert-butyl 4-[(3-methyloxiran-2-yl)methoxy]benzoate?
The canonical SMILES for tert-butyl 4-[(3-methyloxiran-2-yl)methoxy]benzoate is CC1OC1COc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[(3-methyloxiran-2-yl)methoxy]benzoate?
The InChIKey is PZTGVKDOCDOHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-10-13(18-10)9-17-12-7-5-11(6-8-12)14(16)19-15(2,3)4/h5-8,10,13H,9H2,1-4H3.
What are the key properties of tert-butyl 4-[(3-methyloxiran-2-yl)methoxy]benzoate?
tert-butyl 4-[(3-methyloxiran-2-yl)methoxy]benzoate has a molecular weight of 264.32 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-methyloxiran-2-yl)methoxy]benzoate is sourced from PubChem (CID 22345537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).