tert-butyl 18-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-2-oxa-15,18-diazabicyclo[11.3.3]nonadecane-15-carboxylate

C31H49N3O5 — CID 69038729

IUPACtert-butyl 18-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-2-oxa-15,18-diazabicyclo[11.3.3]nonadecane-15-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCCCCCCCCCOC(CN(C[C@H](O)COc3ccc(C#N)cc3)C2)C1
InChIInChI=1S/C31H49N3O5/c1-31(2,3)39-30(36)34-20-26-12-10-8-6-4-5-7-9-11-17-37-29(23-34)22-33(19-26)21-27(35)24-38-28-15-13-25(18-32)14-16-28/h13-16,26-27,29,35H,4-12,17,19-24H2,1-3H3/t26?,27-,29?/m0/s1
InChIKeyIRHQHYNRAWBZLS-FNUUDZBGSA-N
MW543.75 g/mol
LogP5.38
Rot. Bonds5

About tert-butyl 18-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-2-oxa-15,18-diazabicyclo[11.3.3]nonadecane-15-carboxylate

tert-butyl 18-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-2-oxa-15,18-diazabicyclo[11.3.3]nonadecane-15-carboxylate (PubChem CID 69038729) has the molecular formula C31H49N3O5 and a molecular weight of 543.75 g/mol. Its IUPAC name is tert-butyl 18-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-2-oxa-15,18-diazabicyclo[11.3.3]nonadecane-15-carboxylate.

Molecular Properties

Compound Nametert-butyl 18-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-2-oxa-15,18-diazabicyclo[11.3.3]nonadecane-15-carboxylate
PubChem CID69038729
Molecular FormulaC31H49N3O5
Molecular Weight543.75 g/mol
Exact Mass543.37
IUPAC Nametert-butyl 18-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-2-oxa-15,18-diazabicyclo[11.3.3]nonadecane-15-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCCCCCCCCCOC(CN(C[C@H](O)COc3ccc(C#N)cc3)C2)C1
InChIInChI=1S/C31H49N3O5/c1-31(2,3)39-30(36)34-20-26-12-10-8-6-4-5-7-9-11-17-37-29(23-34)22-33(19-26)21-27(35)24-38-28-15-13-25(18-32)14-16-28/h13-16,26-27,29,35H,4-12,17,19-24H2,1-3H3/t26?,27-,29?/m0/s1
InChIKeyIRHQHYNRAWBZLS-FNUUDZBGSA-N
XLogP5.38
TPSA95.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 18-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-2-oxa-15,18-diazabicyclo[11.3.3]nonadecane-15-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[2-amino-3-(4-cyanophenoxy)propyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490283
tert-butyl 7-[3-(4-cyano-2-nitrophenoxy)-2-hydroxypropyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3-nitro-4-(oxiran-2-ylmethoxy)benzonitrile
CID 159396575
tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129385175
8-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235451
4-[(2S)-3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-2-hydroxypropoxy]benzonitrile
CID 95322904
4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
CID 56809850
4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile
CID 31034383
4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 55831917
4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile
CID 100851303
7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 54316128
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 18-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-2-oxa-15,18-diazabicyclo[11.3.3]nonadecane-15-carboxylate?
The IUPAC name of tert-butyl 18-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-2-oxa-15,18-diazabicyclo[11.3.3]nonadecane-15-carboxylate (CID 69038729) is tert-butyl 18-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-2-oxa-15,18-diazabicyclo[11.3.3]nonadecane-15-carboxylate.
What is the SMILES notation for tert-butyl 18-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-2-oxa-15,18-diazabicyclo[11.3.3]nonadecane-15-carboxylate?
The canonical SMILES for tert-butyl 18-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-2-oxa-15,18-diazabicyclo[11.3.3]nonadecane-15-carboxylate is CC(C)(C)OC(=O)N1CC2CCCCCCCCCCOC(CN(C[C@H](O)COc3ccc(C#N)cc3)C2)C1.
What is the InChIKey of tert-butyl 18-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-2-oxa-15,18-diazabicyclo[11.3.3]nonadecane-15-carboxylate?
The InChIKey is IRHQHYNRAWBZLS-FNUUDZBGSA-N. The full InChI is InChI=1S/C31H49N3O5/c1-31(2,3)39-30(36)34-20-26-12-10-8-6-4-5-7-9-11-17-37-29(23-34)22-33(19-26)21-27(35)24-38-28-15-13-25(18-32)14-16-28/h13-16,26-27,29,35H,4-12,17,19-24H2,1-3H3/t26?,27-,29?/m0/s1.
What are the key properties of tert-butyl 18-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-2-oxa-15,18-diazabicyclo[11.3.3]nonadecane-15-carboxylate?
tert-butyl 18-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-2-oxa-15,18-diazabicyclo[11.3.3]nonadecane-15-carboxylate has a molecular weight of 543.75 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 18-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-2-oxa-15,18-diazabicyclo[11.3.3]nonadecane-15-carboxylate is sourced from PubChem (CID 69038729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).