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

C18H24N2O3 — CID 154571427

IUPACethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(C(=O)c3cc[nH]c3C)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C18H24N2O3/c1-4-23-18(22)16-11(2)5-6-13-9-20(10-15(13)16)17(21)14-7-8-19-12(14)3/h5-8,11,13,15-16,19H,4,9-10H2,1-3H3/t11-,13-,15-,16-/m0/s1
InChIKeyNTXDCRBHLVLIBZ-MZGVZZPPSA-N
MW316.40 g/mol
LogP2.40
Rot. Bonds3

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

ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (PubChem CID 154571427) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
PubChem CID154571427
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nameethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(C(=O)c3cc[nH]c3C)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C18H24N2O3/c1-4-23-18(22)16-11(2)5-6-13-9-20(10-15(13)16)17(21)14-7-8-19-12(14)3/h5-8,11,13,15-16,19H,4,9-10H2,1-3H3/t11-,13-,15-,16-/m0/s1
InChIKeyNTXDCRBHLVLIBZ-MZGVZZPPSA-N
XLogP2.40
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate with MolForge

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Related Compounds

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)-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-[3-(tetrazol-1-yl)-1H-pyrazole-5-carbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 155508784
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-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 155501519
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-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154570008
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)-2-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154564864

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The IUPAC name of 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) is ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is CCOC(=O)[C@@H]1[C@H]2CN(C(=O)c3cc[nH]c3C)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The InChIKey is NTXDCRBHLVLIBZ-MZGVZZPPSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-4-23-18(22)16-11(2)5-6-13-9-20(10-15(13)16)17(21)14-7-8-19-12(14)3/h5-8,11,13,15-16,19H,4,9-10H2,1-3H3/t11-,13-,15-,16-/m0/s1.
What are the key properties of ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.40, 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-(2-methyl-1H-pyrrole-3-carbonyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is sourced from PubChem (CID 154571427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).