tert-butyl 1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate

C22H26N2O4 — CID 58550974

IUPACtert-butyl 1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate
SMILESCC(=O)c1ccc2n1-c1ccccc1OC21CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H26N2O4/c1-15(25)16-9-10-19-22(27-18-8-6-5-7-17(18)24(16)19)11-13-23(14-12-22)20(26)28-21(2,3)4/h5-10H,11-14H2,1-4H3
InChIKeyQTTPMGGLYCUSIE-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.30
Rot. Bonds1

About tert-butyl 1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate

tert-butyl 1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate (PubChem CID 58550974) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl 1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate
PubChem CID58550974
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nametert-butyl 1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate
SMILESCC(=O)c1ccc2n1-c1ccccc1OC21CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H26N2O4/c1-15(25)16-9-10-19-22(27-18-8-6-5-7-17(18)24(16)19)11-13-23(14-12-22)20(26)28-21(2,3)4/h5-10H,11-14H2,1-4H3
InChIKeyQTTPMGGLYCUSIE-UHFFFAOYSA-N
XLogP4.30
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 162252973
CID 162252973
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
tert-butyl 4-methyl-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 172575429
spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 121468878
tert-butyl 2-oxospiro[1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate
CID 71305419
tert-butyl 4-(oxomethylidene)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 141448698
tert-butyl 7-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate
CID 58137248
1-O'-tert-butyl 7-O'-methyl spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1',7'-dicarboxylate
CID 67467122
tert-butyl spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate
CID 169138473
(2R)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylic acid
CID 69399881
(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
CID 58551014
1-[4-[(2S)-1,2-dihydroxypropan-2-yl]-3-methylbenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58551452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate?
The IUPAC name of tert-butyl 1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate (CID 58550974) is tert-butyl 1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate.
What is the SMILES notation for tert-butyl 1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate?
The canonical SMILES for tert-butyl 1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate is CC(=O)c1ccc2n1-c1ccccc1OC21CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate?
The InChIKey is QTTPMGGLYCUSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15(25)16-9-10-19-22(27-18-8-6-5-7-17(18)24(16)19)11-13-23(14-12-22)20(26)28-21(2,3)4/h5-10H,11-14H2,1-4H3.
What are the key properties of tert-butyl 1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate?
tert-butyl 1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate is sourced from PubChem (CID 58550974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).