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

C32H38N6O10 — CID 159396575

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC2CC(CN(CC(O)COc3ccc(C#N)cc3[N+](=O)[O-])C2)C1.N#Cc1ccc(OCC2CO2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H30N4O6.C10H8N2O4/c1-22(2,3)32-21(28)25-11-16-6-17(12-25)10-24(9-16)13-18(27)14-31-20-5-4-15(8-23)7-19(20)26(29)30;11-4-7-1-2-10(9(3-7)12(13)14)16-6-8-5-15-8/h4-5,7,16-18,27H,6,9-14H2,1-3H3;1-3,8H,5-6H2
InChIKeyLMUKSIODMPEWIO-UHFFFAOYSA-N
MW666.69 g/mol
LogP3.64
Rot. Bonds10

About 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

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 (PubChem CID 159396575) has the molecular formula C32H38N6O10 and a molecular weight of 666.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159396575
Molecular FormulaC32H38N6O10
Molecular Weight666.69 g/mol
Exact Mass666.26
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC2CC(CN(CC(O)COc3ccc(C#N)cc3[N+](=O)[O-])C2)C1.N#Cc1ccc(OCC2CO2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H30N4O6.C10H8N2O4/c1-22(2,3)32-21(28)25-11-16-6-17(12-25)10-24(9-16)13-18(27)14-31-20-5-4-15(8-23)7-19(20)26(29)30;11-4-7-1-2-10(9(3-7)12(13)14)16-6-8-5-15-8/h4-5,7,16-18,27H,6,9-14H2,1-3H3;1-3,8H,5-6H2
InChIKeyLMUKSIODMPEWIO-UHFFFAOYSA-N
XLogP3.64
TPSA217.86 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.69
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC2CC(CN(CC(O)COc3ccc(C#N)cc3[N+](=O)[O-])C2)C1.N#Cc1ccc(OCC2CO2)c([N+](=O)[O-])c1.
What is the InChIKey of 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?
The InChIKey is LMUKSIODMPEWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6.C10H8N2O4/c1-22(2,3)32-21(28)25-11-16-6-17(12-25)10-24(9-16)13-18(27)14-31-20-5-4-15(8-23)7-19(20)26(29)30;11-4-7-1-2-10(9(3-7)12(13)14)16-6-8-5-15-8/h4-5,7,16-18,27H,6,9-14H2,1-3H3;1-3,8H,5-6H2.
What are the key properties of 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?
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 has a molecular weight of 666.69 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159396575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).