tert-butyl 3-[4-(1-cyanoethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C20H27N3O2 — CID 167150532

IUPACtert-butyl 3-[4-(1-cyanoethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C#N)c1ccc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H27N3O2/c1-14(11-21)15-5-7-16(8-6-15)22-12-17-9-10-18(13-22)23(17)19(24)25-20(2,3)4/h5-8,14,17-18H,9-10,12-13H2,1-4H3
InChIKeyAWAHLCVZNWPVST-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.90
Rot. Bonds2

About tert-butyl 3-[4-(1-cyanoethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[4-(1-cyanoethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167150532) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is tert-butyl 3-[4-(1-cyanoethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(1-cyanoethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID167150532
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Nametert-butyl 3-[4-(1-cyanoethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C#N)c1ccc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H27N3O2/c1-14(11-21)15-5-7-16(8-6-15)22-12-17-9-10-18(13-22)23(17)19(24)25-20(2,3)4/h5-8,14,17-18H,9-10,12-13H2,1-4H3
InChIKeyAWAHLCVZNWPVST-UHFFFAOYSA-N
XLogP3.90
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-(2-amino-3-ethoxypropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164809925
tert-butyl 3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176613430
tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163989040
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl 3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 177022191
tert-butyl 3-[2-cyano-3-fluoro-5-(2-methylpropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167443690
tert-butyl 4-(4-tert-butylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 129258263
tert-butyl 3-(dicyanomethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 151845123
tert-butyl 3-(3-fluoro-4-formyl-5-hydroxyphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 137480736
tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 84814701
tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1-cyanoethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[4-(1-cyanoethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 167150532) is tert-butyl 3-[4-(1-cyanoethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(1-cyanoethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(1-cyanoethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C#N)c1ccc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[4-(1-cyanoethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is AWAHLCVZNWPVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-14(11-21)15-5-7-16(8-6-15)22-12-17-9-10-18(13-22)23(17)19(24)25-20(2,3)4/h5-8,14,17-18H,9-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(1-cyanoethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[4-(1-cyanoethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 341.46 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(1-cyanoethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167150532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).