tert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate

C13H21N3O2 — CID 138693921

IUPACtert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@@H]2CC[C@H]1CN(C#N)C2
InChIInChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)15-11-9-4-5-10(11)7-16(6-9)8-14/h9-11H,4-7H2,1-3H3,(H,15,17)/t9-,10+,11?
InChIKeyWZMLVXOIAWFMHW-ZACCUICWSA-N
MW251.33 g/mol
LogP1.70
Rot. Bonds1

About tert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate

tert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate (PubChem CID 138693921) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate
PubChem CID138693921
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nametert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@@H]2CC[C@H]1CN(C#N)C2
InChIInChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)15-11-9-4-5-10(11)7-16(6-9)8-14/h9-11H,4-7H2,1-3H3,(H,15,17)/t9-,10+,11?
InChIKeyWZMLVXOIAWFMHW-ZACCUICWSA-N
XLogP1.70
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
tert-butyl N-[3-(2-methyl-1,3-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129216742
tert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129216670
tert-butyl N-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)carbamate;molecular hydrogen
CID 156824590
tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 178199914
tert-butyl N-[(1S,4R,7S)-2-oxo-7-bicyclo[2.2.1]heptanyl]carbamate
CID 99995947
tert-butyl N-[(2S,3R)-3-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]carbamate
CID 117273576
tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129216529
tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129233094
tert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate
CID 129451895
tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate
CID 90942911
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate (CID 138693921) is tert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate is CC(C)(C)OC(=O)NC1[C@@H]2CC[C@H]1CN(C#N)C2.
What is the InChIKey of tert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The InChIKey is WZMLVXOIAWFMHW-ZACCUICWSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)15-11-9-4-5-10(11)7-16(6-9)8-14/h9-11H,4-7H2,1-3H3,(H,15,17)/t9-,10+,11?.
What are the key properties of tert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
tert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate has a molecular weight of 251.33 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate is sourced from PubChem (CID 138693921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).