tert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate

C12H19N3O2 — CID 162690713

IUPACtert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C#N
InChIInChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)14-9-6-8-4-5-10(9)15(8)7-13/h8-10H,4-6H2,1-3H3,(H,14,16)/t8-,9+,10+/m1/s1
InChIKeyHTQNRRAHGWOYPQ-UTLUCORTSA-N
MW237.30 g/mol
LogP1.60
Rot. Bonds1

About tert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate

tert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate (PubChem CID 162690713) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
PubChem CID162690713
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nametert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C#N
InChIInChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)14-9-6-8-4-5-10(9)15(8)7-13/h8-10H,4-6H2,1-3H3,(H,14,16)/t8-,9+,10+/m1/s1
InChIKeyHTQNRRAHGWOYPQ-UTLUCORTSA-N
XLogP1.60
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate with MolForge

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Related Compounds

chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 139547926
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
N-(7-ethynyl-7-azabicyclo[2.2.1]heptan-2-yl)-2,2-dimethylpropanamide
CID 163947106
tert-butyl N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 98043496
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 147823872
tert-butyl N-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
CID 146394343
tert-butyl N-(1-cyclopropylazocan-5-yl)carbamate
CID 166867024
tert-butyl N-[4-(cyanomethyl)-2-bicyclo[3.1.1]heptanyl]carbamate
CID 170384776
tert-butyl N-[(3R,4S)-4-cyanooxan-3-yl]carbamate
CID 171441505
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
tert-butyl N-[(1R)-2-aminocyclobutyl]carbamate
CID 174298554

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate (CID 162690713) is tert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C#N.
What is the InChIKey of tert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
The InChIKey is HTQNRRAHGWOYPQ-UTLUCORTSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)14-9-6-8-4-5-10(9)15(8)7-13/h8-10H,4-6H2,1-3H3,(H,14,16)/t8-,9+,10+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
tert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate has a molecular weight of 237.30 g/mol, XLogP of 1.60, 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,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate is sourced from PubChem (CID 162690713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).