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

C24H30N2O7 — CID 86671981

IUPACtert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(=O)c3cc(/C=C/C(=O)NOC4CCCCO4)ccc3O2)C1
InChIInChI=1S/C24H30N2O7/c1-23(2,3)32-22(29)26-14-24(15-26)13-18(27)17-12-16(7-9-19(17)31-24)8-10-20(28)25-33-21-6-4-5-11-30-21/h7-10,12,21H,4-6,11,13-15H2,1-3H3,(H,25,28)/b10-8+
InChIKeyYZHGKVIFQAQCSS-CSKARUKUSA-N
MW458.51 g/mol
LogP3.23
Rot. Bonds4

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

tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate (PubChem CID 86671981) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate
PubChem CID86671981
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Nametert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(=O)c3cc(/C=C/C(=O)NOC4CCCCO4)ccc3O2)C1
InChIInChI=1S/C24H30N2O7/c1-23(2,3)32-22(29)26-14-24(15-26)13-18(27)17-12-16(7-9-19(17)31-24)8-10-20(28)25-33-21-6-4-5-11-30-21/h7-10,12,21H,4-6,11,13-15H2,1-3H3,(H,25,28)/b10-8+
InChIKeyYZHGKVIFQAQCSS-CSKARUKUSA-N
XLogP3.23
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.23
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'}

Analyze tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[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-2,3'-azetidine]-1'-carboxylate
CID 86671989
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
tert-butyl 5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 91521592
ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate
CID 87258285
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
(E)-N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 87208871

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate (CID 86671981) is tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(=O)c3cc(/C=C/C(=O)NOC4CCCCO4)ccc3O2)C1.
What is the InChIKey of tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate?
The InChIKey is YZHGKVIFQAQCSS-CSKARUKUSA-N. The full InChI is InChI=1S/C24H30N2O7/c1-23(2,3)32-22(29)26-14-24(15-26)13-18(27)17-12-16(7-9-19(17)31-24)8-10-20(28)25-33-21-6-4-5-11-30-21/h7-10,12,21H,4-6,11,13-15H2,1-3H3,(H,25,28)/b10-8+.
What are the key properties of tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate?
tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 86671981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).