ethyl 4-[[(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]benzoate

C20H21ClN2O5 — CID 11904866

IUPACethyl 4-[[(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](C)N2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)cc1
InChIInChI=1S/C20H21ClN2O5/c1-3-28-20(27)12-4-7-14(8-5-12)22-17(24)11(2)23-18(25)15-9-6-13(21)10-16(15)19(23)26/h4-8,11,15-16H,3,9-10H2,1-2H3,(H,22,24)/t11-,15-,16+/m1/s1
InChIKeyAPSXPQQQDGLTLX-LYRGGWFBSA-N
MW404.85 g/mol
LogP2.71
Rot. Bonds5

About ethyl 4-[[(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]benzoate

ethyl 4-[[(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]benzoate (PubChem CID 11904866) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is ethyl 4-[[(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]benzoate
PubChem CID11904866
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Nameethyl 4-[[(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](C)N2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)cc1
InChIInChI=1S/C20H21ClN2O5/c1-3-28-20(27)12-4-7-14(8-5-12)22-17(24)11(2)23-18(25)15-9-6-13(21)10-16(15)19(23)26/h4-8,11,15-16H,3,9-10H2,1-2H3,(H,22,24)/t11-,15-,16+/m1/s1
InChIKeyAPSXPQQQDGLTLX-LYRGGWFBSA-N
XLogP2.71
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(2R)-2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoyl]amino]benzoate
CID 99725095
(2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
CID 7446574
ethyl 4-[[(2S)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoyl]amino]benzoate
CID 124715115
(2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-3-nitrophenyl)propanamide
CID 11904871
ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434
(2S)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxy-4-nitrophenyl)propanamide
CID 7470192
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663
propyl 4-[[(2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoyl]amino]benzoate
CID 98278793
(2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide
CID 7122106
(2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid
CID 6544688
2-methylpropyl 4-[[(2S)-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoyl]amino]benzoate
CID 124714211
ethyl 4-(2-piperidin-1-ylpropanoylamino)benzoate chloride
CID 53428809

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]benzoate (CID 11904866) is ethyl 4-[[(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H](C)N2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)cc1.
What is the InChIKey of ethyl 4-[[(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]benzoate?
The InChIKey is APSXPQQQDGLTLX-LYRGGWFBSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-3-28-20(27)12-4-7-14(8-5-12)22-17(24)11(2)23-18(25)15-9-6-13(21)10-16(15)19(23)26/h4-8,11,15-16H,3,9-10H2,1-2H3,(H,22,24)/t11-,15-,16+/m1/s1.
What are the key properties of ethyl 4-[[(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]benzoate?
ethyl 4-[[(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]benzoate has a molecular weight of 404.85 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]benzoate is sourced from PubChem (CID 11904866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).