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

C18H23BrN2O4 — CID 177341433

IUPACtert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(CBr)ccc2C1=O
InChIInChI=1S/C18H23BrN2O4/c1-18(2,3)25-15(22)7-6-14(16(20)23)21-10-12-8-11(9-19)4-5-13(12)17(21)24/h4-5,8,14H,6-7,9-10H2,1-3H3,(H2,20,23)/t14-/m0/s1
InChIKeyJAKBGTLUIFDLEU-AWEZNQCLSA-N
MW411.30 g/mol
LogP2.51
Rot. Bonds6

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

tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 177341433) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID177341433
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Nametert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(CBr)ccc2C1=O
InChIInChI=1S/C18H23BrN2O4/c1-18(2,3)25-15(22)7-6-14(16(20)23)21-10-12-8-11(9-19)4-5-13(12)17(21)24/h4-5,8,14H,6-7,9-10H2,1-3H3,(H2,20,23)/t14-/m0/s1
InChIKeyJAKBGTLUIFDLEU-AWEZNQCLSA-N
XLogP2.51
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 177341433) is tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(CBr)ccc2C1=O.
What is the InChIKey of tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is JAKBGTLUIFDLEU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-18(2,3)25-15(22)7-6-14(16(20)23)21-10-12-8-11(9-19)4-5-13(12)17(21)24/h4-5,8,14H,6-7,9-10H2,1-3H3,(H2,20,23)/t14-/m0/s1.
What are the key properties of tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 411.30 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 177341433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).