methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate

C20H22N2O5 — CID 11936647

IUPACmethyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C20H22N2O5/c1-12(22-18(24)15-5-3-4-6-16(15)19(22)25)17(23)21-11-13-7-9-14(10-8-13)20(26)27-2/h3-4,7-10,12,15-16H,5-6,11H2,1-2H3,(H,21,23)/t12-,15-,16-/m0/s1
InChIKeyQWFZXPNJBAPTLJ-RCBQFDQVSA-N
MW370.41 g/mol
LogP1.43
Rot. Bonds5

About methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate

methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate (PubChem CID 11936647) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate
PubChem CID11936647
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namemethyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C20H22N2O5/c1-12(22-18(24)15-5-3-4-6-16(15)19(22)25)17(23)21-11-13-7-9-14(10-8-13)20(26)27-2/h3-4,7-10,12,15-16H,5-6,11H2,1-2H3,(H,21,23)/t12-,15-,16-/m0/s1
InChIKeyQWFZXPNJBAPTLJ-RCBQFDQVSA-N
XLogP1.43
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 11944398
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide
CID 24598970
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572331
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 11939645
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846164
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 51968212
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 6598861
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7815785
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572186
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide
CID 9452125
methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate
CID 60510128
(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide
CID 98401781

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate (CID 11936647) is methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1.
What is the InChIKey of methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate?
The InChIKey is QWFZXPNJBAPTLJ-RCBQFDQVSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-12(22-18(24)15-5-3-4-6-16(15)19(22)25)17(23)21-11-13-7-9-14(10-8-13)20(26)27-2/h3-4,7-10,12,15-16H,5-6,11H2,1-2H3,(H,21,23)/t12-,15-,16-/m0/s1.
What are the key properties of methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate?
methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate has a molecular weight of 370.41 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate is sourced from PubChem (CID 11936647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).