tert-butyl 2-oxospiro[1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate

C18H24N2O4 — CID 71305419

IUPACtert-butyl 2-oxospiro[1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)OCC(=O)Nc1ccccc12
InChIInChI=1S/C18H24N2O4/c1-17(2,3)24-16(22)20-10-8-18(9-11-20)13-6-4-5-7-14(13)19-15(21)12-23-18/h4-7H,8-12H2,1-3H3,(H,19,21)
InChIKeyDGKHHKBWOLBQDP-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.88
Rot. Bonds

About tert-butyl 2-oxospiro[1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate

tert-butyl 2-oxospiro[1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate (PubChem CID 71305419) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl 2-oxospiro[1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxospiro[1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate
PubChem CID71305419
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametert-butyl 2-oxospiro[1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)OCC(=O)Nc1ccccc12
InChIInChI=1S/C18H24N2O4/c1-17(2,3)24-16(22)20-10-8-18(9-11-20)13-6-4-5-7-14(13)19-15(21)12-23-18/h4-7H,8-12H2,1-3H3,(H,19,21)
InChIKeyDGKHHKBWOLBQDP-UHFFFAOYSA-N
XLogP2.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate
CID 169138473
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CID 124556035
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 3-(2-chlorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 170985255
tert-butyl 6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-carboxylate
CID 69000949
tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate
CID 99872278
tert-butyl spiro[1,2-dihydroindole-3,3'-piperidine]-1'-carboxylate;ethane
CID 91303115
tert-butyl 4-methyl-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 172575429
4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074519
tert-butyl 3-oxo-2-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 59688382
tert-butyl 3'-methyl-7'-methylidenespiro[piperidine-4,4'-pyrazolo[5,1-c][1,4]oxazine]-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxospiro[1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-oxospiro[1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate (CID 71305419) is tert-butyl 2-oxospiro[1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-oxospiro[1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-oxospiro[1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)OCC(=O)Nc1ccccc12.
What is the InChIKey of tert-butyl 2-oxospiro[1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate?
The InChIKey is DGKHHKBWOLBQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-17(2,3)24-16(22)20-10-8-18(9-11-20)13-6-4-5-7-14(13)19-15(21)12-23-18/h4-7H,8-12H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 2-oxospiro[1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate?
tert-butyl 2-oxospiro[1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxospiro[1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 71305419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).