ethyl (3aR,4R,5S,7aR)-2-(1,3-benzodioxol-5-ylcarbamoyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

C20H24N2O5 — CID 154816407

IUPACethyl (3aR,4R,5S,7aR)-2-(1,3-benzodioxol-5-ylcarbamoyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CN(C(=O)Nc3ccc4c(c3)OCO4)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C20H24N2O5/c1-3-25-19(23)18-12(2)4-5-13-9-22(10-15(13)18)20(24)21-14-6-7-16-17(8-14)27-11-26-16/h4-8,12-13,15,18H,3,9-11H2,1-2H3,(H,21,24)/t12-,13-,15+,18+/m0/s1
InChIKeyHFEVRXUCTAEYMS-FHKFTOANSA-N
MW372.42 g/mol
LogP2.88
Rot. Bonds3

About ethyl (3aR,4R,5S,7aR)-2-(1,3-benzodioxol-5-ylcarbamoyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

ethyl (3aR,4R,5S,7aR)-2-(1,3-benzodioxol-5-ylcarbamoyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (PubChem CID 154816407) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is ethyl (3aR,4R,5S,7aR)-2-(1,3-benzodioxol-5-ylcarbamoyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4R,5S,7aR)-2-(1,3-benzodioxol-5-ylcarbamoyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
PubChem CID154816407
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Nameethyl (3aR,4R,5S,7aR)-2-(1,3-benzodioxol-5-ylcarbamoyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CN(C(=O)Nc3ccc4c(c3)OCO4)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C20H24N2O5/c1-3-25-19(23)18-12(2)4-5-13-9-22(10-15(13)18)20(24)21-14-6-7-16-17(8-14)27-11-26-16/h4-8,12-13,15,18H,3,9-11H2,1-2H3,(H,21,24)/t12-,13-,15+,18+/m0/s1
InChIKeyHFEVRXUCTAEYMS-FHKFTOANSA-N
XLogP2.88
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aS,4S,5S,7aR)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154570008
ethyl (3aS,4S,5S,7aR)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154563891
ethyl (3aS,4S,5S,7aR)-2-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154564864
(3R,4R)-N-(1,3-benzodioxol-5-yl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide
CID 131923741
N-(1,3-benzodioxol-5-yl)-4-methoxypiperidine-1-carboxamide
CID 47136087
ethyl (3aS,4S,5S,7aR)-5-methyl-2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 155501519
N-(1,3-benzodioxol-5-yl)-3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidine-1-carboxamide
CID 121156093
1-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 43318323
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 5059096
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 156610734
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetamide
CID 75461854
ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 7986374

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4R,5S,7aR)-2-(1,3-benzodioxol-5-ylcarbamoyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The IUPAC name of ethyl (3aR,4R,5S,7aR)-2-(1,3-benzodioxol-5-ylcarbamoyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (CID 154816407) is ethyl (3aR,4R,5S,7aR)-2-(1,3-benzodioxol-5-ylcarbamoyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.
What is the SMILES notation for ethyl (3aR,4R,5S,7aR)-2-(1,3-benzodioxol-5-ylcarbamoyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The canonical SMILES for ethyl (3aR,4R,5S,7aR)-2-(1,3-benzodioxol-5-ylcarbamoyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is CCOC(=O)[C@H]1[C@@H]2CN(C(=O)Nc3ccc4c(c3)OCO4)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (3aR,4R,5S,7aR)-2-(1,3-benzodioxol-5-ylcarbamoyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The InChIKey is HFEVRXUCTAEYMS-FHKFTOANSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-3-25-19(23)18-12(2)4-5-13-9-22(10-15(13)18)20(24)21-14-6-7-16-17(8-14)27-11-26-16/h4-8,12-13,15,18H,3,9-11H2,1-2H3,(H,21,24)/t12-,13-,15+,18+/m0/s1.
What are the key properties of ethyl (3aR,4R,5S,7aR)-2-(1,3-benzodioxol-5-ylcarbamoyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
ethyl (3aR,4R,5S,7aR)-2-(1,3-benzodioxol-5-ylcarbamoyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4R,5S,7aR)-2-(1,3-benzodioxol-5-ylcarbamoyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is sourced from PubChem (CID 154816407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).