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

C18H21ClN2O3 — CID 154565392

IUPACethyl (3aS,4S,5S,7aR)-2-(5-chloropyridine-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(C(=O)c3ccc(Cl)cn3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C18H21ClN2O3/c1-3-24-18(23)16-11(2)4-5-12-9-21(10-14(12)16)17(22)15-7-6-13(19)8-20-15/h4-8,11-12,14,16H,3,9-10H2,1-2H3/t11-,12-,14-,16-/m0/s1
InChIKeyQCNJJKWUQYTDGM-DUPGQFARSA-N
MW348.83 g/mol
LogP2.81
Rot. Bonds3

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

ethyl (3aS,4S,5S,7aR)-2-(5-chloropyridine-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (PubChem CID 154565392) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is ethyl (3aS,4S,5S,7aR)-2-(5-chloropyridine-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,5S,7aR)-2-(5-chloropyridine-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
PubChem CID154565392
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Nameethyl (3aS,4S,5S,7aR)-2-(5-chloropyridine-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(C(=O)c3ccc(Cl)cn3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C18H21ClN2O3/c1-3-24-18(23)16-11(2)4-5-12-9-21(10-14(12)16)17(22)15-7-6-13(19)8-20-15/h4-8,11-12,14,16H,3,9-10H2,1-2H3/t11-,12-,14-,16-/m0/s1
InChIKeyQCNJJKWUQYTDGM-DUPGQFARSA-N
XLogP2.81
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.81
H-Bond Donors ≤ 50
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-(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)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154563891
ethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(trifluoromethyl)benzoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154567833
ethyl (3aS,4S,5S,7aR)-5-methyl-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 155497728
ethyl (3aS,4S,5S,7aR)-2-(5-methoxycarbonylpyrazin-2-yl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154819008
ethyl (3aS,4S,5S,7aR)-2-[2-(2-methoxyphenyl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154822766
ethyl (3aR,4R,5S,7aR)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154818122
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,5S,7aR)-2-(5-chloropyridine-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,5S,7aR)-2-(5-chloropyridine-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (CID 154565392) is ethyl (3aS,4S,5S,7aR)-2-(5-chloropyridine-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,5S,7aR)-2-(5-chloropyridine-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,5S,7aR)-2-(5-chloropyridine-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is CCOC(=O)[C@@H]1[C@H]2CN(C(=O)c3ccc(Cl)cn3)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (3aS,4S,5S,7aR)-2-(5-chloropyridine-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The InChIKey is QCNJJKWUQYTDGM-DUPGQFARSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-3-24-18(23)16-11(2)4-5-12-9-21(10-14(12)16)17(22)15-7-6-13(19)8-20-15/h4-8,11-12,14,16H,3,9-10H2,1-2H3/t11-,12-,14-,16-/m0/s1.
What are the key properties of ethyl (3aS,4S,5S,7aR)-2-(5-chloropyridine-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
ethyl (3aS,4S,5S,7aR)-2-(5-chloropyridine-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate has a molecular weight of 348.83 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,5S,7aR)-2-(5-chloropyridine-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is sourced from PubChem (CID 154565392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).