tert-butyl 7-[2-amino-3-(4-cyanophenoxy)propyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C22H32N4O4 — CID 22490283

IUPACtert-butyl 7-[2-amino-3-(4-cyanophenoxy)propyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(CC(N)COc3ccc(C#N)cc3)CC(C1)C2O
InChIInChI=1S/C22H32N4O4/c1-22(2,3)30-21(28)26-11-16-9-25(10-17(12-26)20(16)27)13-18(24)14-29-19-6-4-15(8-23)5-7-19/h4-7,16-18,20,27H,9-14,24H2,1-3H3
InChIKeyZFUKGDXIDQVBRS-UHFFFAOYSA-N
MW416.52 g/mol
LogP1.42
Rot. Bonds5

About tert-butyl 7-[2-amino-3-(4-cyanophenoxy)propyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 7-[2-amino-3-(4-cyanophenoxy)propyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 22490283) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl 7-[2-amino-3-(4-cyanophenoxy)propyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-amino-3-(4-cyanophenoxy)propyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID22490283
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Nametert-butyl 7-[2-amino-3-(4-cyanophenoxy)propyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(CC(N)COc3ccc(C#N)cc3)CC(C1)C2O
InChIInChI=1S/C22H32N4O4/c1-22(2,3)30-21(28)26-11-16-9-25(10-17(12-26)20(16)27)13-18(24)14-29-19-6-4-15(8-23)5-7-19/h4-7,16-18,20,27H,9-14,24H2,1-3H3
InChIKeyZFUKGDXIDQVBRS-UHFFFAOYSA-N
XLogP1.42
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 7-[2-amino-3-(4-cyanophenoxy)propyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 18-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-2-oxa-15,18-diazabicyclo[11.3.3]nonadecane-15-carboxylate
CID 69038729
1-[3-[(2S)-2-amino-3-(4-cyanophenoxy)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-(4-methoxyphenyl)-1-methylurea
CID 70037358
tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129385175
tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
tert-butyl N-[(2S)-1-(4-cyanophenoxy)-3-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]carbamate
CID 86588969
tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 158576626
(3S,4R)-4-(4-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762166
tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 135337609
tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate
CID 167217529

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-amino-3-(4-cyanophenoxy)propyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 7-[2-amino-3-(4-cyanophenoxy)propyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 22490283) is tert-butyl 7-[2-amino-3-(4-cyanophenoxy)propyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-amino-3-(4-cyanophenoxy)propyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 7-[2-amino-3-(4-cyanophenoxy)propyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CN(CC(N)COc3ccc(C#N)cc3)CC(C1)C2O.
What is the InChIKey of tert-butyl 7-[2-amino-3-(4-cyanophenoxy)propyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is ZFUKGDXIDQVBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-22(2,3)30-21(28)26-11-16-9-25(10-17(12-26)20(16)27)13-18(24)14-29-19-6-4-15(8-23)5-7-19/h4-7,16-18,20,27H,9-14,24H2,1-3H3.
What are the key properties of tert-butyl 7-[2-amino-3-(4-cyanophenoxy)propyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 7-[2-amino-3-(4-cyanophenoxy)propyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-amino-3-(4-cyanophenoxy)propyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 22490283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).