(3aS,7aR)-2-(4-methoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

C16H19NO3 — CID 15855714

IUPAC(3aS,7aR)-2-(4-methoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCOc1ccc(C(=O)N2C[C@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C16H19NO3/c1-20-13-8-6-11(7-9-13)15(18)17-10-12-4-2-3-5-14(12)16(17)19/h6-9,12,14H,2-5,10H2,1H3/t12-,14-/m1/s1
InChIKeyHNFRWJKZKZBNQE-TZMCWYRMSA-N
MW273.33 g/mol
LogP2.48
Rot. Bonds2

About (3aS,7aR)-2-(4-methoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

(3aS,7aR)-2-(4-methoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 15855714) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3aS,7aR)-2-(4-methoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3aS,7aR)-2-(4-methoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
PubChem CID15855714
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(3aS,7aR)-2-(4-methoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCOc1ccc(C(=O)N2C[C@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C16H19NO3/c1-20-13-8-6-11(7-9-13)15(18)17-10-12-4-2-3-5-14(12)16(17)19/h6-9,12,14H,2-5,10H2,1H3/t12-,14-/m1/s1
InChIKeyHNFRWJKZKZBNQE-TZMCWYRMSA-N
XLogP2.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxybenzoyl)pyrrolidin-2-one
CID 67930161
9-(4-methoxybenzoyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 134795364
(4-methoxyphenyl)-(2-methylaziridin-1-yl)methanone
CID 11194838
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847228
ethyl (3R,4S)-1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 1379104
(2R)-2-chloro-2-[1-(4-methoxybenzoyl)-2-oxopyrrolidin-3-yl]acetate
CID 86739567
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
1-(4-methoxybenzoyl)-4-phenylpyrrolidin-2-one
CID 3537198
N-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]formamide
CID 174675557
(3R)-1-(4-methoxybenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124609676
[3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone
CID 121146944
(4-methoxyphenyl)-[4-[(1R,2S)-2-methylcyclohexyl]piperazin-1-yl]methanone
CID 764819

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(4-methoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The IUPAC name of (3aS,7aR)-2-(4-methoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 15855714) is (3aS,7aR)-2-(4-methoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.
What is the SMILES notation for (3aS,7aR)-2-(4-methoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The canonical SMILES for (3aS,7aR)-2-(4-methoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is COc1ccc(C(=O)N2C[C@H]3CCCC[C@H]3C2=O)cc1.
What is the InChIKey of (3aS,7aR)-2-(4-methoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The InChIKey is HNFRWJKZKZBNQE-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H19NO3/c1-20-13-8-6-11(7-9-13)15(18)17-10-12-4-2-3-5-14(12)16(17)19/h6-9,12,14H,2-5,10H2,1H3/t12-,14-/m1/s1.
What are the key properties of (3aS,7aR)-2-(4-methoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
(3aS,7aR)-2-(4-methoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one has a molecular weight of 273.33 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(4-methoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 15855714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).