tert-butyl (1S,5S)-6-(4-hydroxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

C20H30N2O3 — CID 138543743

IUPACtert-butyl (1S,5S)-6-(4-hydroxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc(O)cc3)[C@H](C1)C(C)(C)C2
InChIInChI=1S/C20H30N2O3/c1-19(2,3)25-18(24)21-11-14-10-20(4,5)17(13-21)22(12-14)15-6-8-16(23)9-7-15/h6-9,14,17,23H,10-13H2,1-5H3/t14-,17-/m1/s1
InChIKeyMYFIFPRQEVYOHK-RHSMWYFYSA-N
MW346.47 g/mol
LogP3.86
Rot. Bonds1

About tert-butyl (1S,5S)-6-(4-hydroxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

tert-butyl (1S,5S)-6-(4-hydroxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate (PubChem CID 138543743) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl (1S,5S)-6-(4-hydroxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S)-6-(4-hydroxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
PubChem CID138543743
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl (1S,5S)-6-(4-hydroxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc(O)cc3)[C@H](C1)C(C)(C)C2
InChIInChI=1S/C20H30N2O3/c1-19(2,3)25-18(24)21-11-14-10-20(4,5)17(13-21)22(12-14)15-6-8-16(23)9-7-15/h6-9,14,17,23H,10-13H2,1-5H3/t14-,17-/m1/s1
InChIKeyMYFIFPRQEVYOHK-RHSMWYFYSA-N
XLogP3.86
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,5S)-6-(4-hydroxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-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 9,9-dimethyl-6-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 155220662
tert-butyl 3-(4-hydroxy-N-methylanilino)azetidine-1-carboxylate
CID 172714195
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
1-[(5S)-6-(4-bromophenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one
CID 158236636
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647
(5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 158919810
(1S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 155220706
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 3-[2-(4-hydroxyphenyl)ethylamino]azetidine-1-carboxylate
CID 63302690
tert-butyl (4S)-4-hydroxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 118369273
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-6-(4-hydroxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5S)-6-(4-hydroxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate (CID 138543743) is tert-butyl (1S,5S)-6-(4-hydroxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S)-6-(4-hydroxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5S)-6-(4-hydroxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc(O)cc3)[C@H](C1)C(C)(C)C2.
What is the InChIKey of tert-butyl (1S,5S)-6-(4-hydroxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
The InChIKey is MYFIFPRQEVYOHK-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-19(2,3)25-18(24)21-11-14-10-20(4,5)17(13-21)22(12-14)15-6-8-16(23)9-7-15/h6-9,14,17,23H,10-13H2,1-5H3/t14-,17-/m1/s1.
What are the key properties of tert-butyl (1S,5S)-6-(4-hydroxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
tert-butyl (1S,5S)-6-(4-hydroxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S)-6-(4-hydroxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate is sourced from PubChem (CID 138543743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).