(1R,3aS,4R,5R,7aS)-1,5-dimethyl-3-oxo-N-phenyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxamide

C17H19NO3 — CID 11346673

IUPAC(1R,3aS,4R,5R,7aS)-1,5-dimethyl-3-oxo-N-phenyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxamide
SMILESC[C@@H]1C=C[C@H]2[C@H](C(=O)O[C@@H]2C)[C@@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C17H19NO3/c1-10-8-9-13-11(2)21-17(20)15(13)14(10)16(19)18-12-6-4-3-5-7-12/h3-11,13-15H,1-2H3,(H,18,19)/t10-,11-,13-,14-,15+/m1/s1
InChIKeyQLOVSWZRYQOQLG-BBIZWXPBSA-N
MW285.34 g/mol
LogP2.62
Rot. Bonds2

About (1R,3aS,4R,5R,7aS)-1,5-dimethyl-3-oxo-N-phenyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxamide

(1R,3aS,4R,5R,7aS)-1,5-dimethyl-3-oxo-N-phenyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxamide (PubChem CID 11346673) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (1R,3aS,4R,5R,7aS)-1,5-dimethyl-3-oxo-N-phenyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxamide.

Molecular Properties

Compound Name(1R,3aS,4R,5R,7aS)-1,5-dimethyl-3-oxo-N-phenyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxamide
PubChem CID11346673
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(1R,3aS,4R,5R,7aS)-1,5-dimethyl-3-oxo-N-phenyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxamide
SMILESC[C@@H]1C=C[C@H]2[C@H](C(=O)O[C@@H]2C)[C@@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C17H19NO3/c1-10-8-9-13-11(2)21-17(20)15(13)14(10)16(19)18-12-6-4-3-5-7-12/h3-11,13-15H,1-2H3,(H,18,19)/t10-,11-,13-,14-,15+/m1/s1
InChIKeyQLOVSWZRYQOQLG-BBIZWXPBSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 94811972
(1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389962
(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479
(1S,3aR,4S,5S,7aR)-1-ethyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid
CID 10911184
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
(1R,2S,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25431583
(1S,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid
CID 131142747
(1R,2R,3S,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6713618
3-methyl-N-phenylcyclobutane-1-carboxamide
CID 121011883
2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 5053577
2-methyl-N-phenyloxolane-3-carboxamide
CID 79758849
5,5-dimethyl-2-oxo-N-phenyloxolane-3-carboxamide
CID 3473493

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4R,5R,7aS)-1,5-dimethyl-3-oxo-N-phenyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxamide?
The IUPAC name of (1R,3aS,4R,5R,7aS)-1,5-dimethyl-3-oxo-N-phenyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxamide (CID 11346673) is (1R,3aS,4R,5R,7aS)-1,5-dimethyl-3-oxo-N-phenyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxamide.
What is the SMILES notation for (1R,3aS,4R,5R,7aS)-1,5-dimethyl-3-oxo-N-phenyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxamide?
The canonical SMILES for (1R,3aS,4R,5R,7aS)-1,5-dimethyl-3-oxo-N-phenyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxamide is C[C@@H]1C=C[C@H]2[C@H](C(=O)O[C@@H]2C)[C@@H]1C(=O)Nc1ccccc1.
What is the InChIKey of (1R,3aS,4R,5R,7aS)-1,5-dimethyl-3-oxo-N-phenyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxamide?
The InChIKey is QLOVSWZRYQOQLG-BBIZWXPBSA-N. The full InChI is InChI=1S/C17H19NO3/c1-10-8-9-13-11(2)21-17(20)15(13)14(10)16(19)18-12-6-4-3-5-7-12/h3-11,13-15H,1-2H3,(H,18,19)/t10-,11-,13-,14-,15+/m1/s1.
What are the key properties of (1R,3aS,4R,5R,7aS)-1,5-dimethyl-3-oxo-N-phenyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxamide?
(1R,3aS,4R,5R,7aS)-1,5-dimethyl-3-oxo-N-phenyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxamide has a molecular weight of 285.34 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4R,5R,7aS)-1,5-dimethyl-3-oxo-N-phenyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxamide is sourced from PubChem (CID 11346673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).