tert-butyl-[1-[6-(hydroxymethyl)-1-benzofuran-2-yl]ethyl]carbamic acid

C16H21NO4 — CID 67015804

IUPACtert-butyl-[1-[6-(hydroxymethyl)-1-benzofuran-2-yl]ethyl]carbamic acid
SMILESCC(c1cc2ccc(CO)cc2o1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H21NO4/c1-10(17(15(19)20)16(2,3)4)13-8-12-6-5-11(9-18)7-14(12)21-13/h5-8,10,18H,9H2,1-4H3,(H,19,20)
InChIKeyUGEKIIJDOYWGBG-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl-[1-[6-(hydroxymethyl)-1-benzofuran-2-yl]ethyl]carbamic acid

tert-butyl-[1-[6-(hydroxymethyl)-1-benzofuran-2-yl]ethyl]carbamic acid (PubChem CID 67015804) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl-[1-[6-(hydroxymethyl)-1-benzofuran-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[6-(hydroxymethyl)-1-benzofuran-2-yl]ethyl]carbamic acid
PubChem CID67015804
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametert-butyl-[1-[6-(hydroxymethyl)-1-benzofuran-2-yl]ethyl]carbamic acid
SMILESCC(c1cc2ccc(CO)cc2o1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H21NO4/c1-10(17(15(19)20)16(2,3)4)13-8-12-6-5-11(9-18)7-14(12)21-13/h5-8,10,18H,9H2,1-4H3,(H,19,20)
InChIKeyUGEKIIJDOYWGBG-UHFFFAOYSA-N
XLogP3.76
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[6-(hydroxymethyl)-1-benzofuran-2-yl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[6-(hydroxymethyl)-1-benzofuran-2-yl]ethyl]carbamic acid (CID 67015804) is tert-butyl-[1-[6-(hydroxymethyl)-1-benzofuran-2-yl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[6-(hydroxymethyl)-1-benzofuran-2-yl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[6-(hydroxymethyl)-1-benzofuran-2-yl]ethyl]carbamic acid is CC(c1cc2ccc(CO)cc2o1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-[6-(hydroxymethyl)-1-benzofuran-2-yl]ethyl]carbamic acid?
The InChIKey is UGEKIIJDOYWGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10(17(15(19)20)16(2,3)4)13-8-12-6-5-11(9-18)7-14(12)21-13/h5-8,10,18H,9H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl-[1-[6-(hydroxymethyl)-1-benzofuran-2-yl]ethyl]carbamic acid?
tert-butyl-[1-[6-(hydroxymethyl)-1-benzofuran-2-yl]ethyl]carbamic acid has a molecular weight of 291.35 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[6-(hydroxymethyl)-1-benzofuran-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 67015804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).