tert-butyl (1R)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl (1S)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate

C44H50Br2N4O8 — CID 159870035

IUPACtert-butyl (1R)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl (1S)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCOC(=O)c1ccncc1CC[C@@H]1c2ccc(Br)cc2CN1C(=O)OC(C)(C)C.COC(=O)c1ccncc1CC[C@H]1c2ccc(Br)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/2C22H25BrN2O4/c2*1-22(2,3)29-21(27)25-13-15-11-16(23)6-7-17(15)19(25)8-5-14-12-24-10-9-18(14)20(26)28-4/h2*6-7,9-12,19H,5,8,13H2,1-4H3/t2*19-/m10/s1
InChIKeyNSFNLIOQLWTGIY-OYPHMNEHSA-N
MW922.71 g/mol
LogP10.11
Rot. Bonds8

About tert-butyl (1R)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl (1S)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl (1R)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl (1S)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 159870035) has the molecular formula C44H50Br2N4O8 and a molecular weight of 922.71 g/mol. Its IUPAC name is tert-butyl (1R)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl (1S)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl (1S)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID159870035
Molecular FormulaC44H50Br2N4O8
Molecular Weight922.71 g/mol
Exact Mass920.20
IUPAC Nametert-butyl (1R)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl (1S)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCOC(=O)c1ccncc1CC[C@@H]1c2ccc(Br)cc2CN1C(=O)OC(C)(C)C.COC(=O)c1ccncc1CC[C@H]1c2ccc(Br)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/2C22H25BrN2O4/c2*1-22(2,3)29-21(27)25-13-15-11-16(23)6-7-17(15)19(25)8-5-14-12-24-10-9-18(14)20(26)28-4/h2*6-7,9-12,19H,5,8,13H2,1-4H3/t2*19-/m10/s1
InChIKeyNSFNLIOQLWTGIY-OYPHMNEHSA-N
XLogP10.11
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.71
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (1R)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl (1S)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl (1S)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl (1R)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl (1S)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate (CID 159870035) is tert-butyl (1R)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl (1S)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (1R)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl (1S)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl (1R)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl (1S)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate is COC(=O)c1ccncc1CC[C@@H]1c2ccc(Br)cc2CN1C(=O)OC(C)(C)C.COC(=O)c1ccncc1CC[C@H]1c2ccc(Br)cc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl (1S)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is NSFNLIOQLWTGIY-OYPHMNEHSA-N. The full InChI is InChI=1S/2C22H25BrN2O4/c2*1-22(2,3)29-21(27)25-13-15-11-16(23)6-7-17(15)19(25)8-5-14-12-24-10-9-18(14)20(26)28-4/h2*6-7,9-12,19H,5,8,13H2,1-4H3/t2*19-/m10/s1.
What are the key properties of tert-butyl (1R)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl (1S)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl (1R)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl (1S)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 922.71 g/mol, XLogP of 10.11, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl (1S)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 159870035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).