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;methane

C45H54Br2N4O8 — CID 157297436

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;methane
SMILESC.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
InChIInChI=1S/2C22H25BrN2O4.CH4/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;1H4/t2*19-;/m10./s1
InChIKeyBBMSGJCGOMBMNN-CSBSUJFHSA-N
MW938.75 g/mol
LogP10.75
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;methane

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;methane (PubChem CID 157297436) has the molecular formula C45H54Br2N4O8 and a molecular weight of 938.75 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;methane.

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;methane
PubChem CID157297436
Molecular FormulaC45H54Br2N4O8
Molecular Weight938.75 g/mol
Exact Mass936.23
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;methane
SMILESC.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
InChIInChI=1S/2C22H25BrN2O4.CH4/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;1H4/t2*19-;/m10./s1
InChIKeyBBMSGJCGOMBMNN-CSBSUJFHSA-N
XLogP10.75
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.75
LogP ≤ 510.75
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;methane 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;methane?
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;methane (CID 157297436) 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;methane.
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;methane?
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;methane is C.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;methane?
The InChIKey is BBMSGJCGOMBMNN-CSBSUJFHSA-N. The full InChI is InChI=1S/2C22H25BrN2O4.CH4/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;1H4/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;methane?
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;methane has a molecular weight of 938.75 g/mol, XLogP of 10.75, 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;methane is sourced from PubChem (CID 157297436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).