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

C19H27N3O3 — CID 154571372

IUPACethyl (3aS,4S,5S,7aR)-5-methyl-2-(4-pyrazol-1-ylbutanoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(C(=O)CCCn3cccn3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C19H27N3O3/c1-3-25-19(24)18-14(2)7-8-15-12-21(13-16(15)18)17(23)6-4-10-22-11-5-9-20-22/h5,7-9,11,14-16,18H,3-4,6,10,12-13H2,1-2H3/t14-,15-,16-,18-/m0/s1
InChIKeyJVLPSEBLFCPYJF-OVWQWFNUSA-N
MW345.44 g/mol
LogP2.12
Rot. Bonds6

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

ethyl (3aS,4S,5S,7aR)-5-methyl-2-(4-pyrazol-1-ylbutanoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (PubChem CID 154571372) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl (3aS,4S,5S,7aR)-5-methyl-2-(4-pyrazol-1-ylbutanoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,5S,7aR)-5-methyl-2-(4-pyrazol-1-ylbutanoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
PubChem CID154571372
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nameethyl (3aS,4S,5S,7aR)-5-methyl-2-(4-pyrazol-1-ylbutanoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(C(=O)CCCn3cccn3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C19H27N3O3/c1-3-25-19(24)18-14(2)7-8-15-12-21(13-16(15)18)17(23)6-4-10-22-11-5-9-20-22/h5,7-9,11,14-16,18H,3-4,6,10,12-13H2,1-2H3/t14-,15-,16-,18-/m0/s1
InChIKeyJVLPSEBLFCPYJF-OVWQWFNUSA-N
XLogP2.12
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-pyridin-3-ylacetyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154568532
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)-2-[2-(2-methoxyphenyl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154822766
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
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-[3-(trifluoromethyl)benzoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154567833
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-(4-methoxyquinoline-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154564210
ethyl (3aS,4S,5S,7aR)-2-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154564864
ethyl (3aS,4S,5S,7aR)-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 155499597
ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate;formic acid
CID 155940147
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,5S,7aR)-5-methyl-2-(4-pyrazol-1-ylbutanoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,5S,7aR)-5-methyl-2-(4-pyrazol-1-ylbutanoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (CID 154571372) is ethyl (3aS,4S,5S,7aR)-5-methyl-2-(4-pyrazol-1-ylbutanoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,5S,7aR)-5-methyl-2-(4-pyrazol-1-ylbutanoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,5S,7aR)-5-methyl-2-(4-pyrazol-1-ylbutanoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is CCOC(=O)[C@@H]1[C@H]2CN(C(=O)CCCn3cccn3)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (3aS,4S,5S,7aR)-5-methyl-2-(4-pyrazol-1-ylbutanoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The InChIKey is JVLPSEBLFCPYJF-OVWQWFNUSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-3-25-19(24)18-14(2)7-8-15-12-21(13-16(15)18)17(23)6-4-10-22-11-5-9-20-22/h5,7-9,11,14-16,18H,3-4,6,10,12-13H2,1-2H3/t14-,15-,16-,18-/m0/s1.
What are the key properties of ethyl (3aS,4S,5S,7aR)-5-methyl-2-(4-pyrazol-1-ylbutanoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
ethyl (3aS,4S,5S,7aR)-5-methyl-2-(4-pyrazol-1-ylbutanoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 2.12, 6 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)-5-methyl-2-(4-pyrazol-1-ylbutanoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is sourced from PubChem (CID 154571372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).