tert-butyl 3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate

C21H26N2O6 — CID 130449380

IUPACtert-butyl 3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCc1c(N2CC3(CCN(C(=O)OC(C)(C)C)CC3)OC2=O)ccc2c1COC2=O
InChIInChI=1S/C21H26N2O6/c1-13-15-11-27-17(24)14(15)5-6-16(13)23-12-21(29-19(23)26)7-9-22(10-8-21)18(25)28-20(2,3)4/h5-6H,7-12H2,1-4H3
InChIKeyHZZQBYRDJBIATQ-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.39
Rot. Bonds1

About tert-butyl 3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 130449380) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is tert-butyl 3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID130449380
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Nametert-butyl 3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCc1c(N2CC3(CCN(C(=O)OC(C)(C)C)CC3)OC2=O)ccc2c1COC2=O
InChIInChI=1S/C21H26N2O6/c1-13-15-11-27-17(24)14(15)5-6-16(13)23-12-21(29-19(23)26)7-9-22(10-8-21)18(25)28-20(2,3)4/h5-6H,7-12H2,1-4H3
InChIKeyHZZQBYRDJBIATQ-UHFFFAOYSA-N
XLogP3.39
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-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 7-oxospiro[2,9-dihydrofuro[3,4-f][1,4]benzodioxine-3,4'-piperidine]-1'-carboxylate;ethane
CID 170729282
tert-butyl 3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxylate
CID 176720221
tert-butyl (3S,9aR)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273537
tert-butyl (3R,4S)-3-hydroxy-4-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methylamino]piperidine-1-carboxylate
CID 118174517
tert-butyl (3S)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71271892
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(5-oxo-2H-furan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 139303136
tert-butyl 7-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143029871
tert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate
CID 162407259
tert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate
CID 67517999
tert-butyl 3-[4-(3,4-dichloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 146246295
tert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate
CID 130439284
tert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 158570326

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate (CID 130449380) is tert-butyl 3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate is Cc1c(N2CC3(CCN(C(=O)OC(C)(C)C)CC3)OC2=O)ccc2c1COC2=O.
What is the InChIKey of tert-butyl 3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is HZZQBYRDJBIATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-13-15-11-27-17(24)14(15)5-6-16(13)23-12-21(29-19(23)26)7-9-22(10-8-21)18(25)28-20(2,3)4/h5-6H,7-12H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 130449380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).