ethyl (3aS,4S,5S,7aR)-2-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

C21H28N2O4 — CID 154564864

IUPACethyl (3aS,4S,5S,7aR)-2-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(C(=O)Nc3ccc(OC)cc3C)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C21H28N2O4/c1-5-27-20(24)19-13(2)6-7-15-11-23(12-17(15)19)21(25)22-18-9-8-16(26-4)10-14(18)3/h6-10,13,15,17,19H,5,11-12H2,1-4H3,(H,22,25)/t13-,15-,17-,19-/m0/s1
InChIKeyXCHFLSGNSOZWJF-CJCBUOBESA-N
MW372.47 g/mol
LogP3.47
Rot. Bonds4

About ethyl (3aS,4S,5S,7aR)-2-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

ethyl (3aS,4S,5S,7aR)-2-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (PubChem CID 154564864) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is ethyl (3aS,4S,5S,7aR)-2-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,5S,7aR)-2-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
PubChem CID154564864
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Nameethyl (3aS,4S,5S,7aR)-2-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(C(=O)Nc3ccc(OC)cc3C)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C21H28N2O4/c1-5-27-20(24)19-13(2)6-7-15-11-23(12-17(15)19)21(25)22-18-9-8-16(26-4)10-14(18)3/h6-10,13,15,17,19H,5,11-12H2,1-4H3,(H,22,25)/t13-,15-,17-,19-/m0/s1
InChIKeyXCHFLSGNSOZWJF-CJCBUOBESA-N
XLogP3.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aS,4S,5S,7aR)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154563891
ethyl (3aR,4R,5S,7aR)-2-(1,3-benzodioxol-5-ylcarbamoyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154816407
1-[(4-methoxy-2-methylphenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721672
(1R,5S)-8-hydroxy-N-(4-methoxy-2-methylphenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 118789979
ethyl (3aS,4S,5S,7aR)-2-(4-methoxyquinoline-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154564210
(3S)-3-amino-N-(4-methoxy-2-methylphenyl)piperidine-1-carboxamide
CID 125179914
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-pyridin-3-ylacetyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154568532
(1R,2S,3S,4R)-3-[(4-methoxy-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18557835
1-amino-3-(4-methoxy-2-methylphenyl)urea
CID 62872642
3-butyl-N-(4-methoxy-2-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 21079939
ethyl (3aS,4S,5S,7aR)-2-(5-methoxycarbonylpyrazin-2-yl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154819008

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,5S,7aR)-2-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,5S,7aR)-2-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (CID 154564864) is ethyl (3aS,4S,5S,7aR)-2-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,5S,7aR)-2-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,5S,7aR)-2-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is CCOC(=O)[C@@H]1[C@H]2CN(C(=O)Nc3ccc(OC)cc3C)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (3aS,4S,5S,7aR)-2-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The InChIKey is XCHFLSGNSOZWJF-CJCBUOBESA-N. The full InChI is InChI=1S/C21H28N2O4/c1-5-27-20(24)19-13(2)6-7-15-11-23(12-17(15)19)21(25)22-18-9-8-16(26-4)10-14(18)3/h6-10,13,15,17,19H,5,11-12H2,1-4H3,(H,22,25)/t13-,15-,17-,19-/m0/s1.
What are the key properties of ethyl (3aS,4S,5S,7aR)-2-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
ethyl (3aS,4S,5S,7aR)-2-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,5S,7aR)-2-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is sourced from PubChem (CID 154564864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).