tert-butyl 5-bromo-7-dimethylphosphoryl-1-methyl-3-oxo-1H-isoindole-2-carboxylate

C16H21BrNO4P — CID 171062812

IUPACtert-butyl 5-bromo-7-dimethylphosphoryl-1-methyl-3-oxo-1H-isoindole-2-carboxylate
SMILESCC1c2c(cc(Br)cc2P(C)(C)=O)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrNO4P/c1-9-13-11(7-10(17)8-12(13)23(5,6)21)14(19)18(9)15(20)22-16(2,3)4/h7-9H,1-6H3
InChIKeyXWKLLFBPAZAYJT-UHFFFAOYSA-N
MW402.23 g/mol
LogP4.15
Rot. Bonds1

About tert-butyl 5-bromo-7-dimethylphosphoryl-1-methyl-3-oxo-1H-isoindole-2-carboxylate

tert-butyl 5-bromo-7-dimethylphosphoryl-1-methyl-3-oxo-1H-isoindole-2-carboxylate (PubChem CID 171062812) has the molecular formula C16H21BrNO4P and a molecular weight of 402.23 g/mol. Its IUPAC name is tert-butyl 5-bromo-7-dimethylphosphoryl-1-methyl-3-oxo-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-7-dimethylphosphoryl-1-methyl-3-oxo-1H-isoindole-2-carboxylate
PubChem CID171062812
Molecular FormulaC16H21BrNO4P
Molecular Weight402.23 g/mol
Exact Mass401.04
IUPAC Nametert-butyl 5-bromo-7-dimethylphosphoryl-1-methyl-3-oxo-1H-isoindole-2-carboxylate
SMILESCC1c2c(cc(Br)cc2P(C)(C)=O)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrNO4P/c1-9-13-11(7-10(17)8-12(13)23(5,6)21)14(19)18(9)15(20)22-16(2,3)4/h7-9H,1-6H3
InChIKeyXWKLLFBPAZAYJT-UHFFFAOYSA-N
XLogP4.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 175968732
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CID 129077166
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tert-butyl (3R,5R)-3-hydroxy-5-methyl-2-oxopyrrolidine-1-carboxylate
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tert-butyl (3R,6R)-3,6-dimethyl-2-oxopiperidine-1-carboxylate
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tert-butyl (6R)-2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-6-methyl-4-oxo-1,6-dihydropyrrolo[3,4-b]pyrrole-5-carboxylate
CID 71732052
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-7-dimethylphosphoryl-1-methyl-3-oxo-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-bromo-7-dimethylphosphoryl-1-methyl-3-oxo-1H-isoindole-2-carboxylate (CID 171062812) is tert-butyl 5-bromo-7-dimethylphosphoryl-1-methyl-3-oxo-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-7-dimethylphosphoryl-1-methyl-3-oxo-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-7-dimethylphosphoryl-1-methyl-3-oxo-1H-isoindole-2-carboxylate is CC1c2c(cc(Br)cc2P(C)(C)=O)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-bromo-7-dimethylphosphoryl-1-methyl-3-oxo-1H-isoindole-2-carboxylate?
The InChIKey is XWKLLFBPAZAYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrNO4P/c1-9-13-11(7-10(17)8-12(13)23(5,6)21)14(19)18(9)15(20)22-16(2,3)4/h7-9H,1-6H3.
What are the key properties of tert-butyl 5-bromo-7-dimethylphosphoryl-1-methyl-3-oxo-1H-isoindole-2-carboxylate?
tert-butyl 5-bromo-7-dimethylphosphoryl-1-methyl-3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 402.23 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-7-dimethylphosphoryl-1-methyl-3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 171062812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).