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

C22H25BrN2O4 — CID 147319447

IUPACtert-butyl 5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCOC(=O)c1ccncc1CCC1c2ccc(Br)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H25BrN2O4/c1-22(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/h6-7,9-12,19H,5,8,13H2,1-4H3
InChIKeyCZMZLRUENDWFBG-UHFFFAOYSA-N
MW461.36 g/mol
LogP5.06
Rot. Bonds4

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

tert-butyl 5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 147319447) has the molecular formula C22H25BrN2O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is tert-butyl 5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID147319447
Molecular FormulaC22H25BrN2O4
Molecular Weight461.36 g/mol
Exact Mass460.10
IUPAC Nametert-butyl 5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCOC(=O)c1ccncc1CCC1c2ccc(Br)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H25BrN2O4/c1-22(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/h6-7,9-12,19H,5,8,13H2,1-4H3
InChIKeyCZMZLRUENDWFBG-UHFFFAOYSA-N
XLogP5.06
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate (CID 147319447) is tert-butyl 5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate is COC(=O)c1ccncc1CCC1c2ccc(Br)cc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is CZMZLRUENDWFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4/c1-22(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/h6-7,9-12,19H,5,8,13H2,1-4H3.
What are the key properties of tert-butyl 5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 461.36 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 147319447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).