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

C16H23N3O2 — CID 155499597

IUPACethyl (3aS,4S,5S,7aR)-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(Cc3cnc[nH]3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C16H23N3O2/c1-3-21-16(20)15-11(2)4-5-12-7-19(9-14(12)15)8-13-6-17-10-18-13/h4-6,10-12,14-15H,3,7-9H2,1-2H3,(H,17,18)/t11-,12-,14-,15-/m0/s1
InChIKeyKVLAPSJCZYDEQF-JURCDPSOSA-N
MW289.38 g/mol
LogP1.84
Rot. Bonds4

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

ethyl (3aS,4S,5S,7aR)-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (PubChem CID 155499597) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl (3aS,4S,5S,7aR)-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,5S,7aR)-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
PubChem CID155499597
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Nameethyl (3aS,4S,5S,7aR)-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(Cc3cnc[nH]3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C16H23N3O2/c1-3-21-16(20)15-11(2)4-5-12-7-19(9-14(12)15)8-13-6-17-10-18-13/h4-6,10-12,14-15H,3,7-9H2,1-2H3,(H,17,18)/t11-,12-,14-,15-/m0/s1
InChIKeyKVLAPSJCZYDEQF-JURCDPSOSA-N
XLogP1.84
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,5S,7aR)-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,5S,7aR)-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (CID 155499597) is ethyl (3aS,4S,5S,7aR)-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,5S,7aR)-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,5S,7aR)-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is CCOC(=O)[C@@H]1[C@H]2CN(Cc3cnc[nH]3)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (3aS,4S,5S,7aR)-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The InChIKey is KVLAPSJCZYDEQF-JURCDPSOSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-21-16(20)15-11(2)4-5-12-7-19(9-14(12)15)8-13-6-17-10-18-13/h4-6,10-12,14-15H,3,7-9H2,1-2H3,(H,17,18)/t11-,12-,14-,15-/m0/s1.
What are the key properties of ethyl (3aS,4S,5S,7aR)-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
ethyl (3aS,4S,5S,7aR)-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,5S,7aR)-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is sourced from PubChem (CID 155499597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).