methyl 2-[[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]-6-methylbenzoate

C20H22N2O5 — CID 98328262

IUPACmethyl 2-[[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1NC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H22N2O5/c1-11-7-6-10-15(16(11)20(26)27-3)21-17(23)12(2)22-18(24)13-8-4-5-9-14(13)19(22)25/h4-7,10,12-14H,8-9H2,1-3H3,(H,21,23)/t12-,13-,14+/m0/s1
InChIKeyQIXLOBSYAGYSSQ-MELADBBJSA-N
MW370.41 g/mol
LogP2.06
Rot. Bonds4

About methyl 2-[[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]-6-methylbenzoate

methyl 2-[[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]-6-methylbenzoate (PubChem CID 98328262) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]-6-methylbenzoate
PubChem CID98328262
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namemethyl 2-[[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1NC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H22N2O5/c1-11-7-6-10-15(16(11)20(26)27-3)21-17(23)12(2)22-18(24)13-8-4-5-9-14(13)19(22)25/h4-7,10,12-14H,8-9H2,1-3H3,(H,21,23)/t12-,13-,14+/m0/s1
InChIKeyQIXLOBSYAGYSSQ-MELADBBJSA-N
XLogP2.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.06
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'}

Analyze methyl 2-[[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]-6-methylbenzoate with MolForge

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Related Compounds

(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-fluorophenyl)propanamide
CID 11918816
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 7611381
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide
CID 17393805
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11929497
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8555780
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11929536
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide
CID 7610266
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 98493429
methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate
CID 11936647
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-tert-butylphenyl)propanamide
CID 7610862
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 42903303

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]-6-methylbenzoate?
The IUPAC name of methyl 2-[[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]-6-methylbenzoate (CID 98328262) is methyl 2-[[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]-6-methylbenzoate.
What is the SMILES notation for methyl 2-[[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]-6-methylbenzoate?
The canonical SMILES for methyl 2-[[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]-6-methylbenzoate is COC(=O)c1c(C)cccc1NC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of methyl 2-[[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]-6-methylbenzoate?
The InChIKey is QIXLOBSYAGYSSQ-MELADBBJSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-11-7-6-10-15(16(11)20(26)27-3)21-17(23)12(2)22-18(24)13-8-4-5-9-14(13)19(22)25/h4-7,10,12-14H,8-9H2,1-3H3,(H,21,23)/t12-,13-,14+/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]-6-methylbenzoate?
methyl 2-[[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]-6-methylbenzoate has a molecular weight of 370.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]-6-methylbenzoate is sourced from PubChem (CID 98328262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).