tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate

C25H33N3O7 — CID 123379500

IUPACtert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)c1cc(C=CC(=O)NOC3CCCCO3)ccc1O2
InChIInChI=1S/C25H33N3O7/c1-24(2,3)34-23(31)28-13-11-25(12-14-28)26-22(30)18-16-17(7-9-19(18)33-25)8-10-20(29)27-35-21-6-4-5-15-32-21/h7-10,16,21H,4-6,11-15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyVIJOCJSZIUQYML-UHFFFAOYSA-N
MW487.55 g/mol
LogP3.12
Rot. Bonds4

About tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate

tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate (PubChem CID 123379500) has the molecular formula C25H33N3O7 and a molecular weight of 487.55 g/mol. Its IUPAC name is tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate
PubChem CID123379500
Molecular FormulaC25H33N3O7
Molecular Weight487.55 g/mol
Exact Mass487.23
IUPAC Nametert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)c1cc(C=CC(=O)NOC3CCCCO3)ccc1O2
InChIInChI=1S/C25H33N3O7/c1-24(2,3)34-23(31)28-13-11-25(12-14-28)26-22(30)18-16-17(7-9-19(18)33-25)8-10-20(29)27-35-21-6-4-5-15-32-21/h7-10,16,21H,4-6,11-15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyVIJOCJSZIUQYML-UHFFFAOYSA-N
XLogP3.12
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate
CID 87208971
tert-butyl 5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 91521592
tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate
CID 86671981
tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 87258264
tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 123661027
ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate
CID 87258285
3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide
CID 123145545
(E)-3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide
CID 86671987
ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate
CID 86671989
N-(oxan-2-yloxy)-3-(4-oxo-1'-propan-2-ylspiro[3H-chromene-2,4'-piperidine]-6-yl)prop-2-enamide
CID 123526344
(E)-N-hydroxy-3-(1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enamide
CID 71698854
N-hydroxy-3-(1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enamide
CID 78153116

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate (CID 123379500) is tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)c1cc(C=CC(=O)NOC3CCCCO3)ccc1O2.
What is the InChIKey of tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate?
The InChIKey is VIJOCJSZIUQYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O7/c1-24(2,3)34-23(31)28-13-11-25(12-14-28)26-22(30)18-16-17(7-9-19(18)33-25)8-10-20(29)27-35-21-6-4-5-15-32-21/h7-10,16,21H,4-6,11-15H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate?
tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate has a molecular weight of 487.55 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 123379500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).