(3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide

C16H19NO3 — CID 132509501

IUPAC(3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide
SMILESO=C1C[C@H]2CCCC[C@]2(C(=O)NCc2ccccc2)O1
InChIInChI=1S/C16H19NO3/c18-14-10-13-8-4-5-9-16(13,20-14)15(19)17-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,19)/t13-,16+/m1/s1
InChIKeyIRSUVVNPQNMEHS-CJNGLKHVSA-N
MW273.33 g/mol
LogP2.18
Rot. Bonds3

About (3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide

(3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide (PubChem CID 132509501) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide.

Molecular Properties

Compound Name(3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide
PubChem CID132509501
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide
SMILESO=C1C[C@H]2CCCC[C@]2(C(=O)NCc2ccccc2)O1
InChIInChI=1S/C16H19NO3/c18-14-10-13-8-4-5-9-16(13,20-14)15(19)17-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,19)/t13-,16+/m1/s1
InChIKeyIRSUVVNPQNMEHS-CJNGLKHVSA-N
XLogP2.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide with MolForge

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Related Compounds

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(1S,4R)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 50897670
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1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid
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N-benzylcyclopentanecarboxamide
CID 835634
N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920758
N-benzyl-2-(cyclopentylamino)acetamide
CID 43084459
N-[(4-chlorophenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 35571496
N-benzyl-1-hydroxy-2,2-dimethylcyclopropane-1-carboxamide
CID 132515764
N-benzyl-2-[(2,2-dimethylcyclopentyl)amino]acetamide
CID 79859713

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide?
The IUPAC name of (3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide (CID 132509501) is (3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide.
What is the SMILES notation for (3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide?
The canonical SMILES for (3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide is O=C1C[C@H]2CCCC[C@]2(C(=O)NCc2ccccc2)O1.
What is the InChIKey of (3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide?
The InChIKey is IRSUVVNPQNMEHS-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H19NO3/c18-14-10-13-8-4-5-9-16(13,20-14)15(19)17-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,19)/t13-,16+/m1/s1.
What are the key properties of (3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide?
(3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide has a molecular weight of 273.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide is sourced from PubChem (CID 132509501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).