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

C20H27NO3 — CID 10687812

IUPACmethyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate
SMILESCOC(=O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1
InChIInChI=1S/C20H27NO3/c1-24-20(23)18(11-15-7-3-2-4-8-15)12-19(22)21-13-16-9-5-6-10-17(16)14-21/h2-4,7-8,16-18H,5-6,9-14H2,1H3/t16-,17+,18-/m0/s1
InChIKeyAOVDRCINQFAUAA-KSZLIROESA-N
MW329.44 g/mol
LogP3.06
Rot. Bonds5

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

methyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate (PubChem CID 10687812) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is methyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate
PubChem CID10687812
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Namemethyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate
SMILESCOC(=O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1
InChIInChI=1S/C20H27NO3/c1-24-20(23)18(11-15-7-3-2-4-8-15)12-19(22)21-13-16-9-5-6-10-17(16)14-21/h2-4,7-8,16-18H,5-6,9-14H2,1H3/t16-,17+,18-/m0/s1
InChIKeyAOVDRCINQFAUAA-KSZLIROESA-N
XLogP3.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

Mitiglinide
CID 121891
Mitiglinide Calcium Hydrate
CID 6918235
Mitiglinide Calcium
CID 5478927
2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid
CID 3047758
2-(1,3-dioxooctahydro-2H-isoindol-2-yl)-3-phenylpropanoic acid
CID 2886642
2-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]cyclohexanecarboxylic acid
CID 3241340
methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 18666793
methyl 2-[(2S,3S,6S)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 44354353
methyl 2-[(2S,3S,6S)-3-benzyl-6,8-dimethyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 44354826
(3-Benzyl-6-butyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-acetic acid methyl ester
CID 44354891
(3-Benzyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-acetic acid methyl ester
CID 44358369
(3-Benzyl-6,8-dimethyl-8-aza-bicyclo[3.2.1]oct-2-yl)-acetic acid methyl ester
CID 76317011

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate?
The IUPAC name of methyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate (CID 10687812) is methyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate?
The canonical SMILES for methyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate is COC(=O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1.
What is the InChIKey of methyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate?
The InChIKey is AOVDRCINQFAUAA-KSZLIROESA-N. The full InChI is InChI=1S/C20H27NO3/c1-24-20(23)18(11-15-7-3-2-4-8-15)12-19(22)21-13-16-9-5-6-10-17(16)14-21/h2-4,7-8,16-18H,5-6,9-14H2,1H3/t16-,17+,18-/m0/s1.
What are the key properties of methyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate?
methyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate has a molecular weight of 329.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate is sourced from PubChem (CID 10687812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).