ethyl (3aS,4S,5S,7aR)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

C21H25NO5 — CID 154570008

IUPACethyl (3aS,4S,5S,7aR)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(C(=O)Cc3ccc4c(c3)OCO4)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C21H25NO5/c1-3-25-21(24)20-13(2)4-6-15-10-22(11-16(15)20)19(23)9-14-5-7-17-18(8-14)27-12-26-17/h4-8,13,15-16,20H,3,9-12H2,1-2H3/t13-,15-,16-,20-/m0/s1
InChIKeyQHWNTEXNFAIJMB-PEMDQYIBSA-N
MW371.43 g/mol
LogP2.42
Rot. Bonds4

About ethyl (3aS,4S,5S,7aR)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

ethyl (3aS,4S,5S,7aR)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (PubChem CID 154570008) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is ethyl (3aS,4S,5S,7aR)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,5S,7aR)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
PubChem CID154570008
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Nameethyl (3aS,4S,5S,7aR)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(C(=O)Cc3ccc4c(c3)OCO4)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C21H25NO5/c1-3-25-21(24)20-13(2)4-6-15-10-22(11-16(15)20)19(23)9-14-5-7-17-18(8-14)27-12-26-17/h4-8,13,15-16,20H,3,9-12H2,1-2H3/t13-,15-,16-,20-/m0/s1
InChIKeyQHWNTEXNFAIJMB-PEMDQYIBSA-N
XLogP2.42
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3aS,4S,5S,7aR)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate with MolForge

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Related Compounds

ethyl (3aR,4R,5S,7aR)-2-(1,3-benzodioxol-5-ylcarbamoyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154816407
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)-5-methyl-2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 155501519
ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-phenyl-1,3-thiazole-4-carbonyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154566314
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124590253
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
3-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 91778161
2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323507
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415
ethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate
CID 95150996
ethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(tetrazol-1-yl)-1H-pyrazole-5-carbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 155508784
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,5S,7aR)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The IUPAC name of 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) is ethyl (3aS,4S,5S,7aR)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,5S,7aR)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,5S,7aR)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is CCOC(=O)[C@@H]1[C@H]2CN(C(=O)Cc3ccc4c(c3)OCO4)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (3aS,4S,5S,7aR)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The InChIKey is QHWNTEXNFAIJMB-PEMDQYIBSA-N. The full InChI is InChI=1S/C21H25NO5/c1-3-25-21(24)20-13(2)4-6-15-10-22(11-16(15)20)19(23)9-14-5-7-17-18(8-14)27-12-26-17/h4-8,13,15-16,20H,3,9-12H2,1-2H3/t13-,15-,16-,20-/m0/s1.
What are the key properties of ethyl (3aS,4S,5S,7aR)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
ethyl (3aS,4S,5S,7aR)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,5S,7aR)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is sourced from PubChem (CID 154570008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).