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

C20H30ClN3O2 — CID 154816229

IUPACethyl (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
SMILESCCCCc1nc(Cl)c(CN2C[C@H]3[C@H](C(=O)OCC)[C@@H](C)C=C[C@H]3C2)[nH]1
InChIInChI=1S/C20H30ClN3O2/c1-4-6-7-17-22-16(19(21)23-17)12-24-10-14-9-8-13(3)18(15(14)11-24)20(25)26-5-2/h8-9,13-15,18H,4-7,10-12H2,1-3H3,(H,22,23)/t13-,14-,15+,18+/m0/s1
InChIKeyJTICZPBDNKSTDT-OIPACUDHSA-N
MW379.93 g/mol
LogP3.84
Rot. Bonds7

About 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

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 (PubChem CID 154816229) has the molecular formula C20H30ClN3O2 and a molecular weight of 379.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID154816229
Molecular FormulaC20H30ClN3O2
Molecular Weight379.93 g/mol
Exact Mass379.20
IUPAC Nameethyl (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
SMILESCCCCc1nc(Cl)c(CN2C[C@H]3[C@H](C(=O)OCC)[C@@H](C)C=C[C@H]3C2)[nH]1
InChIInChI=1S/C20H30ClN3O2/c1-4-6-7-17-22-16(19(21)23-17)12-24-10-14-9-8-13(3)18(15(14)11-24)20(25)26-5-2/h8-9,13-15,18H,4-7,10-12H2,1-3H3,(H,22,23)/t13-,14-,15+,18+/m0/s1
InChIKeyJTICZPBDNKSTDT-OIPACUDHSA-N
XLogP3.84
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1nc(Cl)c(CN2C[C@H]3[C@H](C(=O)OCC)[C@@H](C)C=C[C@H]3C2)[nH]1.
What is the InChIKey of 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?
The InChIKey is JTICZPBDNKSTDT-OIPACUDHSA-N. The full InChI is InChI=1S/C20H30ClN3O2/c1-4-6-7-17-22-16(19(21)23-17)12-24-10-14-9-8-13(3)18(15(14)11-24)20(25)26-5-2/h8-9,13-15,18H,4-7,10-12H2,1-3H3,(H,22,23)/t13-,14-,15+,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 379.93 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154816229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).