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

C18H23N3O4 — CID 154819008

IUPACethyl (3aS,4S,5S,7aR)-2-(5-methoxycarbonylpyrazin-2-yl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(c3cnc(C(=O)OC)cn3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C18H23N3O4/c1-4-25-18(23)16-11(2)5-6-12-9-21(10-13(12)16)15-8-19-14(7-20-15)17(22)24-3/h5-8,11-13,16H,4,9-10H2,1-3H3/t11-,12-,13-,16-/m0/s1
InChIKeyJCNORCBTOUFIMZ-QCQGSNGOSA-N
MW345.40 g/mol
LogP1.70
Rot. Bonds4

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

ethyl (3aS,4S,5S,7aR)-2-(5-methoxycarbonylpyrazin-2-yl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (PubChem CID 154819008) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl (3aS,4S,5S,7aR)-2-(5-methoxycarbonylpyrazin-2-yl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,5S,7aR)-2-(5-methoxycarbonylpyrazin-2-yl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
PubChem CID154819008
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Nameethyl (3aS,4S,5S,7aR)-2-(5-methoxycarbonylpyrazin-2-yl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(c3cnc(C(=O)OC)cn3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C18H23N3O4/c1-4-25-18(23)16-11(2)5-6-12-9-21(10-13(12)16)15-8-19-14(7-20-15)17(22)24-3/h5-8,11-13,16H,4,9-10H2,1-3H3/t11-,12-,13-,16-/m0/s1
InChIKeyJCNORCBTOUFIMZ-QCQGSNGOSA-N
XLogP1.70
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3aS,4S,5S,7aR)-4-ethoxycarbonyl-5-methyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate
CID 154822713
methyl 5-(3,4-dimethoxypyrrolidin-1-yl)pyrazine-2-carboxylate
CID 114059884
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-(1H-imidazol-5-ylmethyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 155499597
methyl 5-[3-(methoxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylate
CID 114059817
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-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 155497728
ethyl (3aS,4S,5S,7aR)-5-methyl-2-(4-pyrazol-1-ylbutanoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154571372
ethyl (3aR,4R,5S,7aR)-2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154816229
ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-pyridin-3-ylacetyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154568532
methyl 5-(3-acetamidopyrrolidin-1-yl)pyrazine-2-carboxylate
CID 114059854
methyl 5-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrazine-2-carboxylate
CID 166507892

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,5S,7aR)-2-(5-methoxycarbonylpyrazin-2-yl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,5S,7aR)-2-(5-methoxycarbonylpyrazin-2-yl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (CID 154819008) is ethyl (3aS,4S,5S,7aR)-2-(5-methoxycarbonylpyrazin-2-yl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,5S,7aR)-2-(5-methoxycarbonylpyrazin-2-yl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,5S,7aR)-2-(5-methoxycarbonylpyrazin-2-yl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is CCOC(=O)[C@@H]1[C@H]2CN(c3cnc(C(=O)OC)cn3)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (3aS,4S,5S,7aR)-2-(5-methoxycarbonylpyrazin-2-yl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The InChIKey is JCNORCBTOUFIMZ-QCQGSNGOSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-4-25-18(23)16-11(2)5-6-12-9-21(10-13(12)16)15-8-19-14(7-20-15)17(22)24-3/h5-8,11-13,16H,4,9-10H2,1-3H3/t11-,12-,13-,16-/m0/s1.
What are the key properties of ethyl (3aS,4S,5S,7aR)-2-(5-methoxycarbonylpyrazin-2-yl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
ethyl (3aS,4S,5S,7aR)-2-(5-methoxycarbonylpyrazin-2-yl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,5S,7aR)-2-(5-methoxycarbonylpyrazin-2-yl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is sourced from PubChem (CID 154819008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).