tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C17H21N3O2 — CID 143666620

IUPACtert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C[C@H]1CN2c1cccc(C#N)c1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-11-14-8-15(20)10-19(14)13-6-4-5-12(7-13)9-18/h4-7,14-15H,8,10-11H2,1-3H3/t14?,15-/m0/s1
InChIKeyAMLAOVLZYGEOON-LOACHALJSA-N
MW299.37 g/mol
LogP2.76
Rot. Bonds1

About tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 143666620) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID143666620
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nametert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C[C@H]1CN2c1cccc(C#N)c1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-11-14-8-15(20)10-19(14)13-6-4-5-12(7-13)9-18/h4-7,14-15H,8,10-11H2,1-3H3/t14?,15-/m0/s1
InChIKeyAMLAOVLZYGEOON-LOACHALJSA-N
XLogP2.76
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 143666620) is tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2C[C@H]1CN2c1cccc(C#N)c1.
What is the InChIKey of tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is AMLAOVLZYGEOON-LOACHALJSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-11-14-8-15(20)10-19(14)13-6-4-5-12(7-13)9-18/h4-7,14-15H,8,10-11H2,1-3H3/t14?,15-/m0/s1.
What are the key properties of tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 143666620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).