(2S)-4-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate

C19H24NO3- — CID 73265296

IUPAC(2S)-4-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate
SMILESO=C([O-])[C@H](CC(=O)N1C[C@@H]2CCCC[C@H]2C1)Cc1ccccc1
InChIInChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/p-1/t15-,16-,17-/m0/s1
InChIKeyWPGGHFDDFPHPOB-ULQDDVLXSA-M
MW314.40 g/mol
LogP1.63
Rot. Bonds5

About (2S)-4-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate

(2S)-4-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate (PubChem CID 73265296) has the molecular formula C19H24NO3- and a molecular weight of 314.40 g/mol. Its IUPAC name is (2S)-4-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate
PubChem CID73265296
Molecular FormulaC19H24NO3-
Molecular Weight314.40 g/mol
Exact Mass314.18
IUPAC Name(2S)-4-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate
SMILESO=C([O-])[C@H](CC(=O)N1C[C@@H]2CCCC[C@H]2C1)Cc1ccccc1
InChIInChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/p-1/t15-,16-,17-/m0/s1
InChIKeyWPGGHFDDFPHPOB-ULQDDVLXSA-M
XLogP1.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate?
The IUPAC name of (2S)-4-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate (CID 73265296) is (2S)-4-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate.
What is the SMILES notation for (2S)-4-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate?
The canonical SMILES for (2S)-4-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate is O=C([O-])[C@H](CC(=O)N1C[C@@H]2CCCC[C@H]2C1)Cc1ccccc1.
What is the InChIKey of (2S)-4-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate?
The InChIKey is WPGGHFDDFPHPOB-ULQDDVLXSA-M. The full InChI is InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/p-1/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-4-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate?
(2S)-4-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate has a molecular weight of 314.40 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate is sourced from PubChem (CID 73265296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).