[5-tert-butyl-1-(3-hydroxyphenyl)-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptan-2-yl]-piperidin-1-ylmethanone

C22H32N2O4 — CID 46929887

IUPAC[5-tert-butyl-1-(3-hydroxyphenyl)-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptan-2-yl]-piperidin-1-ylmethanone
SMILESCC(C)(C)C12OOC1(c1cccc(O)c1)N(C(=O)N1CCCCC1)CC2(C)C
InChIInChI=1S/C22H32N2O4/c1-19(2,3)22-20(4,5)15-24(18(26)23-12-7-6-8-13-23)21(22,27-28-22)16-10-9-11-17(25)14-16/h9-11,14,25H,6-8,12-13,15H2,1-5H3
InChIKeyNDCNDHISSGDZFX-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.24
Rot. Bonds1

About [5-tert-butyl-1-(3-hydroxyphenyl)-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptan-2-yl]-piperidin-1-ylmethanone

[5-tert-butyl-1-(3-hydroxyphenyl)-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptan-2-yl]-piperidin-1-ylmethanone (PubChem CID 46929887) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is [5-tert-butyl-1-(3-hydroxyphenyl)-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptan-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-tert-butyl-1-(3-hydroxyphenyl)-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptan-2-yl]-piperidin-1-ylmethanone
PubChem CID46929887
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name[5-tert-butyl-1-(3-hydroxyphenyl)-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptan-2-yl]-piperidin-1-ylmethanone
SMILESCC(C)(C)C12OOC1(c1cccc(O)c1)N(C(=O)N1CCCCC1)CC2(C)C
InChIInChI=1S/C22H32N2O4/c1-19(2,3)22-20(4,5)15-24(18(26)23-12-7-6-8-13-23)21(22,27-28-22)16-10-9-11-17(25)14-16/h9-11,14,25H,6-8,12-13,15H2,1-5H3
InChIKeyNDCNDHISSGDZFX-UHFFFAOYSA-N
XLogP4.24
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-tert-butyl-1-(3-hydroxyphenyl)-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptan-2-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

tert-butyl (1S,5S)-5-tert-butyl-1-(5-hydroxy-2-methylphenyl)-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 101462949
3-[(3R)-1,3-dimethylazepan-3-yl]phenol
CID 143979161
3-[(3S)-1,3-dimethylazepan-3-yl]phenol
CID 143979159
tert-butyl (2R)-2-(3-hydroxyphenyl)-2-methylcyclopropane-1-carboxylate
CID 142258747
1-(3-hydroxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 131320664
2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 60931257
3-[3-ethyl-1-(2-piperidin-1-ylethyl)azepan-3-yl]phenol
CID 130244451
(2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol
CID 24864009
(4-fluorophenyl)-[3-hydroxy-3-(3-hydroxyphenyl)piperidin-1-yl]methanone
CID 11609363
azepan-1-yl-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102743359
3-[3-ethyl-1-[8-[3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]octyl]azepan-3-yl]phenol
CID 74326941
3-[(3S)-3-ethyl-1-[10-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]decyl]azepan-3-yl]phenol
CID 24827759

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-1-(3-hydroxyphenyl)-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptan-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-tert-butyl-1-(3-hydroxyphenyl)-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptan-2-yl]-piperidin-1-ylmethanone (CID 46929887) is [5-tert-butyl-1-(3-hydroxyphenyl)-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptan-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-tert-butyl-1-(3-hydroxyphenyl)-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptan-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-tert-butyl-1-(3-hydroxyphenyl)-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptan-2-yl]-piperidin-1-ylmethanone is CC(C)(C)C12OOC1(c1cccc(O)c1)N(C(=O)N1CCCCC1)CC2(C)C.
What is the InChIKey of [5-tert-butyl-1-(3-hydroxyphenyl)-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptan-2-yl]-piperidin-1-ylmethanone?
The InChIKey is NDCNDHISSGDZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-19(2,3)22-20(4,5)15-24(18(26)23-12-7-6-8-13-23)21(22,27-28-22)16-10-9-11-17(25)14-16/h9-11,14,25H,6-8,12-13,15H2,1-5H3.
What are the key properties of [5-tert-butyl-1-(3-hydroxyphenyl)-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptan-2-yl]-piperidin-1-ylmethanone?
[5-tert-butyl-1-(3-hydroxyphenyl)-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptan-2-yl]-piperidin-1-ylmethanone has a molecular weight of 388.51 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-1-(3-hydroxyphenyl)-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptan-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 46929887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).