tert-butyl 1-(1-benzofuran-2-yl)-2-(hydroxymethyl)cyclopropane-1-carboxylate

C17H20O4 — CID 22144875

IUPACtert-butyl 1-(1-benzofuran-2-yl)-2-(hydroxymethyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2cc3ccccc3o2)CC1CO
InChIInChI=1S/C17H20O4/c1-16(2,3)21-15(19)17(9-12(17)10-18)14-8-11-6-4-5-7-13(11)20-14/h4-8,12,18H,9-10H2,1-3H3
InChIKeyYFXKCJJVVYJHTJ-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl 1-(1-benzofuran-2-yl)-2-(hydroxymethyl)cyclopropane-1-carboxylate

tert-butyl 1-(1-benzofuran-2-yl)-2-(hydroxymethyl)cyclopropane-1-carboxylate (PubChem CID 22144875) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is tert-butyl 1-(1-benzofuran-2-yl)-2-(hydroxymethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(1-benzofuran-2-yl)-2-(hydroxymethyl)cyclopropane-1-carboxylate
PubChem CID22144875
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Nametert-butyl 1-(1-benzofuran-2-yl)-2-(hydroxymethyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2cc3ccccc3o2)CC1CO
InChIInChI=1S/C17H20O4/c1-16(2,3)21-15(19)17(9-12(17)10-18)14-8-11-6-4-5-7-13(11)20-14/h4-8,12,18H,9-10H2,1-3H3
InChIKeyYFXKCJJVVYJHTJ-UHFFFAOYSA-N
XLogP3.02
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(1-benzofuran-2-yl)-2-(hydroxymethyl)cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 1-(1-benzofuran-2-yl)-2-(hydroxymethyl)cyclopropane-1-carboxylate (CID 22144875) is tert-butyl 1-(1-benzofuran-2-yl)-2-(hydroxymethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-(1-benzofuran-2-yl)-2-(hydroxymethyl)cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 1-(1-benzofuran-2-yl)-2-(hydroxymethyl)cyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1(c2cc3ccccc3o2)CC1CO.
What is the InChIKey of tert-butyl 1-(1-benzofuran-2-yl)-2-(hydroxymethyl)cyclopropane-1-carboxylate?
The InChIKey is YFXKCJJVVYJHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-16(2,3)21-15(19)17(9-12(17)10-18)14-8-11-6-4-5-7-13(11)20-14/h4-8,12,18H,9-10H2,1-3H3.
What are the key properties of tert-butyl 1-(1-benzofuran-2-yl)-2-(hydroxymethyl)cyclopropane-1-carboxylate?
tert-butyl 1-(1-benzofuran-2-yl)-2-(hydroxymethyl)cyclopropane-1-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(1-benzofuran-2-yl)-2-(hydroxymethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 22144875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).