tert-butyl 3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

C22H32N2O3 — CID 90959920

IUPACtert-butyl 3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(c3ccc(C(C)(C)C)cc3)NO2)CC1
InChIInChI=1S/C22H32N2O3/c1-20(2,3)17-9-7-16(8-10-17)18-15-22(27-23-18)11-13-24(14-12-22)19(25)26-21(4,5)6/h7-10,15,23H,11-14H2,1-6H3
InChIKeyOBAPXIKSHBTTGN-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.63
Rot. Bonds1

About tert-butyl 3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

tert-butyl 3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 90959920) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is tert-butyl 3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID90959920
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Nametert-butyl 3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(c3ccc(C(C)(C)C)cc3)NO2)CC1
InChIInChI=1S/C22H32N2O3/c1-20(2,3)17-9-7-16(8-10-17)18-15-22(27-23-18)11-13-24(14-12-22)19(25)26-21(4,5)6/h7-10,15,23H,11-14H2,1-6H3
InChIKeyOBAPXIKSHBTTGN-UHFFFAOYSA-N
XLogP4.63
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-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

3-(4-Tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one
CID 91050881
3-(4-Tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
CID 91223295
Tert-butyl 4-(4-(aminomethyl)phenyl)piperidine-1-carboxylate
CID 49760944
tert-butyl 4-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 57144074
Tert-butyl 3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 57249161
1-Boc-4-(4-methylphenyl)-4-(aminomethyl)piperidine
CID 68102938
tert-butyl 6-[4-[(2R)-1-aminopropan-2-yl]phenyl]-2H-pyridine-1-carboxylate
CID 69595037
Tert-butyl 3-[4-[1-(2-aminoethylamino)ethenyl]phenyl]piperidine-1-carboxylate
CID 89101832
Tert-butyl 3-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 90704272
2-[(4-Tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one
CID 90748659
2-(4-Tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)propan-1-one
CID 90817541
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-phenylethyl)carbamate
CID 90845726

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (CID 90959920) is tert-butyl 3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(C=C(c3ccc(C(C)(C)C)cc3)NO2)CC1.
What is the InChIKey of tert-butyl 3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is OBAPXIKSHBTTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-20(2,3)17-9-7-16(8-10-17)18-15-22(27-23-18)11-13-24(14-12-22)19(25)26-21(4,5)6/h7-10,15,23H,11-14H2,1-6H3.
What are the key properties of tert-butyl 3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
tert-butyl 3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 372.51 g/mol, XLogP of 4.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 90959920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).