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

C26H34N2O7 — CID 123661027

IUPACtert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CC(=O)c3cc(C=CC(=O)NOC4CCCCO4)ccc3O2)C1
InChIInChI=1S/C26H34N2O7/c1-25(2,3)34-24(31)28-13-6-12-26(17-28)16-20(29)19-15-18(8-10-21(19)33-26)9-11-22(30)27-35-23-7-4-5-14-32-23/h8-11,15,23H,4-7,12-14,16-17H2,1-3H3,(H,27,30)
InChIKeyBPEBHCBUPOEAHR-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.01
Rot. Bonds4

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

tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate (PubChem CID 123661027) has the molecular formula C26H34N2O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
PubChem CID123661027
Molecular FormulaC26H34N2O7
Molecular Weight486.57 g/mol
Exact Mass486.24
IUPAC Nametert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CC(=O)c3cc(C=CC(=O)NOC4CCCCO4)ccc3O2)C1
InChIInChI=1S/C26H34N2O7/c1-25(2,3)34-24(31)28-13-6-12-26(17-28)16-20(29)19-15-18(8-10-21(19)33-26)9-11-22(30)27-35-23-7-4-5-14-32-23/h8-11,15,23H,4-7,12-14,16-17H2,1-3H3,(H,27,30)
InChIKeyBPEBHCBUPOEAHR-UHFFFAOYSA-N
XLogP4.01
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
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-chromene-2,3'-piperidine]-1'-carboxylate
CID 87258264
tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate
CID 86671981
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-2,4'-azepane]-1'-carboxylate
CID 87258285
ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate
CID 86671989
tert-butyl 5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 91521592
N-(oxan-2-yloxy)-3-(4-oxo-1'-propan-2-ylspiro[3H-chromene-2,4'-piperidine]-6-yl)prop-2-enamide
CID 123526344
tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate
CID 123379500
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
(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide
CID 86671980
N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 123991308

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate (CID 123661027) is tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCCC2(CC(=O)c3cc(C=CC(=O)NOC4CCCCO4)ccc3O2)C1.
What is the InChIKey of tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate?
The InChIKey is BPEBHCBUPOEAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O7/c1-25(2,3)34-24(31)28-13-6-12-26(17-28)16-20(29)19-15-18(8-10-21(19)33-26)9-11-22(30)27-35-23-7-4-5-14-32-23/h8-11,15,23H,4-7,12-14,16-17H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate?
tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 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-chromene-2,3'-piperidine]-1'-carboxylate is sourced from PubChem (CID 123661027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).