propyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methylphenyl)methyl]-4-oxobutanoate

C23H33NO3 — CID 19769721

IUPACpropyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methylphenyl)methyl]-4-oxobutanoate
SMILESCCCOC(=O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccc(C)cc1
InChIInChI=1S/C23H33NO3/c1-3-12-27-23(26)21(13-18-10-8-17(2)9-11-18)14-22(25)24-15-19-6-4-5-7-20(19)16-24/h8-11,19-21H,3-7,12-16H2,1-2H3
InChIKeyCSAARXBRKSDOJP-UHFFFAOYSA-N
MW371.52 g/mol
LogP4.15
Rot. Bonds7

About propyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methylphenyl)methyl]-4-oxobutanoate

propyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methylphenyl)methyl]-4-oxobutanoate (PubChem CID 19769721) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is propyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methylphenyl)methyl]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methylphenyl)methyl]-4-oxobutanoate
PubChem CID19769721
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Namepropyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methylphenyl)methyl]-4-oxobutanoate
SMILESCCCOC(=O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccc(C)cc1
InChIInChI=1S/C23H33NO3/c1-3-12-27-23(26)21(13-18-10-8-17(2)9-11-18)14-22(25)24-15-19-6-4-5-7-20(19)16-24/h8-11,19-21H,3-7,12-16H2,1-2H3
InChIKeyCSAARXBRKSDOJP-UHFFFAOYSA-N
XLogP4.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze propyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methylphenyl)methyl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methylphenyl)methyl]-4-oxobutanoate?
The IUPAC name of propyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methylphenyl)methyl]-4-oxobutanoate (CID 19769721) is propyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methylphenyl)methyl]-4-oxobutanoate.
What is the SMILES notation for propyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methylphenyl)methyl]-4-oxobutanoate?
The canonical SMILES for propyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methylphenyl)methyl]-4-oxobutanoate is CCCOC(=O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccc(C)cc1.
What is the InChIKey of propyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methylphenyl)methyl]-4-oxobutanoate?
The InChIKey is CSAARXBRKSDOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3/c1-3-12-27-23(26)21(13-18-10-8-17(2)9-11-18)14-22(25)24-15-19-6-4-5-7-20(19)16-24/h8-11,19-21H,3-7,12-16H2,1-2H3.
What are the key properties of propyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methylphenyl)methyl]-4-oxobutanoate?
propyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methylphenyl)methyl]-4-oxobutanoate has a molecular weight of 371.52 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methylphenyl)methyl]-4-oxobutanoate is sourced from PubChem (CID 19769721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).