ethyl (3aS,4S,5S,7aR)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

C19H24N2O3 — CID 154563891

IUPACethyl (3aS,4S,5S,7aR)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(C(=O)Nc3ccccc3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C19H24N2O3/c1-3-24-18(22)17-13(2)9-10-14-11-21(12-16(14)17)19(23)20-15-7-5-4-6-8-15/h4-10,13-14,16-17H,3,11-12H2,1-2H3,(H,20,23)/t13-,14-,16-,17-/m0/s1
InChIKeyWYRQFWXKGQCDHK-OTRWWLKZSA-N
MW328.41 g/mol
LogP3.15
Rot. Bonds3

About ethyl (3aS,4S,5S,7aR)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

ethyl (3aS,4S,5S,7aR)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (PubChem CID 154563891) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl (3aS,4S,5S,7aR)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,5S,7aR)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
PubChem CID154563891
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Nameethyl (3aS,4S,5S,7aR)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(C(=O)Nc3ccccc3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C19H24N2O3/c1-3-24-18(22)17-13(2)9-10-14-11-21(12-16(14)17)19(23)20-15-7-5-4-6-8-15/h4-10,13-14,16-17H,3,11-12H2,1-2H3,(H,20,23)/t13-,14-,16-,17-/m0/s1
InChIKeyWYRQFWXKGQCDHK-OTRWWLKZSA-N
XLogP3.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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)-2-[2-(2-methoxyphenyl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154822766
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
ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154571427
ethyl (3aS,4S,5S,7aR)-2-(4-methoxyquinoline-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154564210
ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-pyridin-3-ylacetyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154568532
ethyl (3aS,4S,5S,7aR)-2-(5-chloropyridine-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154565392
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 (3aR,4R,5S,7aR)-5-methyl-2-[3-(4-oxoquinazolin-3-yl)propanoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 155912620
ethyl (3aS,4S,5S,7aR)-5-methyl-2-(4-pyrazol-1-ylbutanoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154571372
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 (1S,2S,3R)-2-(hydrazinecarbonyl)-3-(phenylcarbamoyl)cyclopropane-1-carboxylate
CID 11876592

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,5S,7aR)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,5S,7aR)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (CID 154563891) is ethyl (3aS,4S,5S,7aR)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,5S,7aR)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,5S,7aR)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is CCOC(=O)[C@@H]1[C@H]2CN(C(=O)Nc3ccccc3)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (3aS,4S,5S,7aR)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The InChIKey is WYRQFWXKGQCDHK-OTRWWLKZSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-3-24-18(22)17-13(2)9-10-14-11-21(12-16(14)17)19(23)20-15-7-5-4-6-8-15/h4-10,13-14,16-17H,3,11-12H2,1-2H3,(H,20,23)/t13-,14-,16-,17-/m0/s1.
What are the key properties of ethyl (3aS,4S,5S,7aR)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
ethyl (3aS,4S,5S,7aR)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,5S,7aR)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is sourced from PubChem (CID 154563891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).