(2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid

C18H17NO5 — CID 138618845

IUPAC(2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCNC(=O)c1cc(C(=O)O)cc2c1O[C@@H](CO)[C@@H]2c1ccccc1
InChIInChI=1S/C18H17NO5/c1-19-17(21)13-8-11(18(22)23)7-12-15(10-5-3-2-4-6-10)14(9-20)24-16(12)13/h2-8,14-15,20H,9H2,1H3,(H,19,21)(H,22,23)/t14-,15+/m0/s1
InChIKeyFSHWHIMCIRVRDD-LSDHHAIUSA-N
MW327.34 g/mol
LogP1.63
Rot. Bonds4

About (2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid

(2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid (PubChem CID 138618845) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is (2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
PubChem CID138618845
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name(2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCNC(=O)c1cc(C(=O)O)cc2c1O[C@@H](CO)[C@@H]2c1ccccc1
InChIInChI=1S/C18H17NO5/c1-19-17(21)13-8-11(18(22)23)7-12-15(10-5-3-2-4-6-10)14(9-20)24-16(12)13/h2-8,14-15,20H,9H2,1H3,(H,19,21)(H,22,23)/t14-,15+/m0/s1
InChIKeyFSHWHIMCIRVRDD-LSDHHAIUSA-N
XLogP1.63
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987230
5-bromo-2-(hydroxymethyl)-3-phenyl-N-(trideuteriomethyl)-2,3-dihydro-1-benzofuran-7-carboxamide
CID 138618739
(2S,3S)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 161223941
(2S,3S)-2-(fluoromethyl)-5-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138618746
methyl (2R,3R)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate;methyl (2S,3S)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 158814227
(3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 146320595
(2S,3S)-2-(fluoromethyl)-5-N-[(2R)-2-(3-hydroxypropyl)cyclopropyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138655398
5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987146
(2S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 146320740
(3S)-2-(hydroxymethyl)-3-(3-methoxyphenyl)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138654976
(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-(3-propoxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 145379734
(2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987122

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The IUPAC name of (2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid (CID 138618845) is (2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The canonical SMILES for (2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid is CNC(=O)c1cc(C(=O)O)cc2c1O[C@@H](CO)[C@@H]2c1ccccc1.
What is the InChIKey of (2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The InChIKey is FSHWHIMCIRVRDD-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H17NO5/c1-19-17(21)13-8-11(18(22)23)7-12-15(10-5-3-2-4-6-10)14(9-20)24-16(12)13/h2-8,14-15,20H,9H2,1H3,(H,19,21)(H,22,23)/t14-,15+/m0/s1.
What are the key properties of (2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
(2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 138618845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).