tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C20H27BrN2O5 — CID 135278418

IUPACtert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(OCCCBr)ccc2C1=O
InChIInChI=1S/C20H27BrN2O5/c1-20(2,3)28-17(24)8-7-16(18(22)25)23-12-13-11-14(27-10-4-9-21)5-6-15(13)19(23)26/h5-6,11,16H,4,7-10,12H2,1-3H3,(H2,22,25)
InChIKeyMQQVKGQPNGHLHT-UHFFFAOYSA-N
MW455.35 g/mol
LogP2.78
Rot. Bonds9

About tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 135278418) has the molecular formula C20H27BrN2O5 and a molecular weight of 455.35 g/mol. Its IUPAC name is tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID135278418
Molecular FormulaC20H27BrN2O5
Molecular Weight455.35 g/mol
Exact Mass454.11
IUPAC Nametert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(OCCCBr)ccc2C1=O
InChIInChI=1S/C20H27BrN2O5/c1-20(2,3)28-17(24)8-7-16(18(22)25)23-12-13-11-14(27-10-4-9-21)5-6-15(13)19(23)26/h5-6,11,16H,4,7-10,12H2,1-3H3,(H2,22,25)
InChIKeyMQQVKGQPNGHLHT-UHFFFAOYSA-N
XLogP2.78
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 135278418) is tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(OCCCBr)ccc2C1=O.
What is the InChIKey of tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is MQQVKGQPNGHLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O5/c1-20(2,3)28-17(24)8-7-16(18(22)25)23-12-13-11-14(27-10-4-9-21)5-6-15(13)19(23)26/h5-6,11,16H,4,7-10,12H2,1-3H3,(H2,22,25).
What are the key properties of tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 455.35 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 135278418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).