tert-butyl 7'-(bromomethyl)-2-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate

C22H24BrN3O3 — CID 67465368

IUPACtert-butyl 7'-(bromomethyl)-2-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1C#N)Oc1cc(CBr)ccc1-n1cccc12
InChIInChI=1S/C22H24BrN3O3/c1-21(2,3)29-20(27)25-10-8-22(12-16(25)14-24)19-5-4-9-26(19)17-7-6-15(13-23)11-18(17)28-22/h4-7,9,11,16H,8,10,12-13H2,1-3H3
InChIKeyHYBJGNSWCAERQS-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.88
Rot. Bonds1

About tert-butyl 7'-(bromomethyl)-2-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate

tert-butyl 7'-(bromomethyl)-2-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate (PubChem CID 67465368) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is tert-butyl 7'-(bromomethyl)-2-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7'-(bromomethyl)-2-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate
PubChem CID67465368
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC Nametert-butyl 7'-(bromomethyl)-2-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1C#N)Oc1cc(CBr)ccc1-n1cccc12
InChIInChI=1S/C22H24BrN3O3/c1-21(2,3)29-20(27)25-10-8-22(12-16(25)14-24)19-5-4-9-26(19)17-7-6-15(13-23)11-18(17)28-22/h4-7,9,11,16H,8,10,12-13H2,1-3H3
InChIKeyHYBJGNSWCAERQS-UHFFFAOYSA-N
XLogP4.88
TPSA67.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-7'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]
CID 67467464
CID 162252973
CID 162252973
[7'-(aminomethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(4-ethyl-3-methoxyphenyl)methanone
CID 58551453
(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-ethylphenyl)methanone
CID 58551515
4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile
CID 58551090
tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 74349844
(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
CID 58551797
(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylphenyl)methanone
CID 148931457
tert-butyl (3'E,4'E)-4'-ethylidene-3'-prop-2-enylidenespiro[piperidine-4,1'-pyrrolo[2,1-c][1,4]oxazine]-1-carboxylate
CID 121481461
tert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 165341918
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
phenyl(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
CID 54670652

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7'-(bromomethyl)-2-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate?
The IUPAC name of tert-butyl 7'-(bromomethyl)-2-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate (CID 67465368) is tert-butyl 7'-(bromomethyl)-2-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate.
What is the SMILES notation for tert-butyl 7'-(bromomethyl)-2-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate?
The canonical SMILES for tert-butyl 7'-(bromomethyl)-2-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1C#N)Oc1cc(CBr)ccc1-n1cccc12.
What is the InChIKey of tert-butyl 7'-(bromomethyl)-2-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate?
The InChIKey is HYBJGNSWCAERQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-21(2,3)29-20(27)25-10-8-22(12-16(25)14-24)19-5-4-9-26(19)17-7-6-15(13-23)11-18(17)28-22/h4-7,9,11,16H,8,10,12-13H2,1-3H3.
What are the key properties of tert-butyl 7'-(bromomethyl)-2-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate?
tert-butyl 7'-(bromomethyl)-2-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate has a molecular weight of 458.36 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7'-(bromomethyl)-2-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate is sourced from PubChem (CID 67465368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).