(3R)-3-(hydroxymethyl)-N-methoxy-3-methyl-2H-1-benzofuran-4-carboxamide

C12H15NO4 — CID 102358602

IUPAC(3R)-3-(hydroxymethyl)-N-methoxy-3-methyl-2H-1-benzofuran-4-carboxamide
SMILESCONC(=O)c1cccc2c1[C@](C)(CO)CO2
InChIInChI=1S/C12H15NO4/c1-12(6-14)7-17-9-5-3-4-8(10(9)12)11(15)13-16-2/h3-5,14H,6-7H2,1-2H3,(H,13,15)/t12-/m1/s1
InChIKeyGNOOAZPBNQRPMD-GFCCVEGCSA-N
MW237.25 g/mol
LogP0.62
Rot. Bonds3

About (3R)-3-(hydroxymethyl)-N-methoxy-3-methyl-2H-1-benzofuran-4-carboxamide

(3R)-3-(hydroxymethyl)-N-methoxy-3-methyl-2H-1-benzofuran-4-carboxamide (PubChem CID 102358602) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (3R)-3-(hydroxymethyl)-N-methoxy-3-methyl-2H-1-benzofuran-4-carboxamide.

Molecular Properties

Compound Name(3R)-3-(hydroxymethyl)-N-methoxy-3-methyl-2H-1-benzofuran-4-carboxamide
PubChem CID102358602
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(3R)-3-(hydroxymethyl)-N-methoxy-3-methyl-2H-1-benzofuran-4-carboxamide
SMILESCONC(=O)c1cccc2c1[C@](C)(CO)CO2
InChIInChI=1S/C12H15NO4/c1-12(6-14)7-17-9-5-3-4-8(10(9)12)11(15)13-16-2/h3-5,14H,6-7H2,1-2H3,(H,13,15)/t12-/m1/s1
InChIKeyGNOOAZPBNQRPMD-GFCCVEGCSA-N
XLogP0.62
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(hydroxymethyl)-N-methoxy-3-methyl-2H-1-benzofuran-4-carboxamide?
The IUPAC name of (3R)-3-(hydroxymethyl)-N-methoxy-3-methyl-2H-1-benzofuran-4-carboxamide (CID 102358602) is (3R)-3-(hydroxymethyl)-N-methoxy-3-methyl-2H-1-benzofuran-4-carboxamide.
What is the SMILES notation for (3R)-3-(hydroxymethyl)-N-methoxy-3-methyl-2H-1-benzofuran-4-carboxamide?
The canonical SMILES for (3R)-3-(hydroxymethyl)-N-methoxy-3-methyl-2H-1-benzofuran-4-carboxamide is CONC(=O)c1cccc2c1[C@](C)(CO)CO2.
What is the InChIKey of (3R)-3-(hydroxymethyl)-N-methoxy-3-methyl-2H-1-benzofuran-4-carboxamide?
The InChIKey is GNOOAZPBNQRPMD-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15NO4/c1-12(6-14)7-17-9-5-3-4-8(10(9)12)11(15)13-16-2/h3-5,14H,6-7H2,1-2H3,(H,13,15)/t12-/m1/s1.
What are the key properties of (3R)-3-(hydroxymethyl)-N-methoxy-3-methyl-2H-1-benzofuran-4-carboxamide?
(3R)-3-(hydroxymethyl)-N-methoxy-3-methyl-2H-1-benzofuran-4-carboxamide has a molecular weight of 237.25 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(hydroxymethyl)-N-methoxy-3-methyl-2H-1-benzofuran-4-carboxamide is sourced from PubChem (CID 102358602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).