methyl (8S)-7-[2-(5-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate

C18H19BrN2O6 — CID 169198981

IUPACmethyl (8S)-7-[2-(5-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1C(=O)CN1Cc3ccc(Br)cc3C1=O)OCCO2
InChIInChI=1S/C18H19BrN2O6/c1-25-17(24)14-7-18(26-4-5-27-18)10-21(14)15(22)9-20-8-11-2-3-12(19)6-13(11)16(20)23/h2-3,6,14H,4-5,7-10H2,1H3/t14-/m0/s1
InChIKeyPSPBKUFKCROEBN-AWEZNQCLSA-N
MW439.26 g/mol
LogP0.92
Rot. Bonds3

About methyl (8S)-7-[2-(5-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate

methyl (8S)-7-[2-(5-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (PubChem CID 169198981) has the molecular formula C18H19BrN2O6 and a molecular weight of 439.26 g/mol. Its IUPAC name is methyl (8S)-7-[2-(5-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-7-[2-(5-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
PubChem CID169198981
Molecular FormulaC18H19BrN2O6
Molecular Weight439.26 g/mol
Exact Mass438.04
IUPAC Namemethyl (8S)-7-[2-(5-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1C(=O)CN1Cc3ccc(Br)cc3C1=O)OCCO2
InChIInChI=1S/C18H19BrN2O6/c1-25-17(24)14-7-18(26-4-5-27-18)10-21(14)15(22)9-20-8-11-2-3-12(19)6-13(11)16(20)23/h2-3,6,14H,4-5,7-10H2,1H3/t14-/m0/s1
InChIKeyPSPBKUFKCROEBN-AWEZNQCLSA-N
XLogP0.92
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (8S)-7-[2-(5-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8S)-7-[2-(5-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of methyl (8S)-7-[2-(5-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (CID 169198981) is methyl (8S)-7-[2-(5-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for methyl (8S)-7-[2-(5-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for methyl (8S)-7-[2-(5-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is COC(=O)[C@@H]1CC2(CN1C(=O)CN1Cc3ccc(Br)cc3C1=O)OCCO2.
What is the InChIKey of methyl (8S)-7-[2-(5-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The InChIKey is PSPBKUFKCROEBN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19BrN2O6/c1-25-17(24)14-7-18(26-4-5-27-18)10-21(14)15(22)9-20-8-11-2-3-12(19)6-13(11)16(20)23/h2-3,6,14H,4-5,7-10H2,1H3/t14-/m0/s1.
What are the key properties of methyl (8S)-7-[2-(5-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
methyl (8S)-7-[2-(5-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate has a molecular weight of 439.26 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-7-[2-(5-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 169198981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).