tert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate

C16H18ClN3O2 — CID 175754847

IUPACtert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C2(C#N)c1cccc(Cl)n1
InChIInChI=1S/C16H18ClN3O2/c1-15(2,3)22-14(21)20-7-10-11(8-20)16(10,9-18)12-5-4-6-13(17)19-12/h4-6,10-11H,7-8H2,1-3H3/t10-,11+,16?
InChIKeyIXWCXKTUZDTMBD-SOSAQKQKSA-N
MW319.79 g/mol
LogP2.99
Rot. Bonds1

About tert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 175754847) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID175754847
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Nametert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C2(C#N)c1cccc(Cl)n1
InChIInChI=1S/C16H18ClN3O2/c1-15(2,3)22-14(21)20-7-10-11(8-20)16(10,9-18)12-5-4-6-13(17)19-12/h4-6,10-11H,7-8H2,1-3H3/t10-,11+,16?
InChIKeyIXWCXKTUZDTMBD-SOSAQKQKSA-N
XLogP2.99
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 25129869
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl 7-cyano-7-pyridin-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 175754856
tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate
CID 167093707
tert-butyl 7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 164850860
tert-butyl (1S,6R,7S)-7-cyano-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 164850898
tert-butyl (1R)-1-(6-chloro-2-pyridinyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate
CID 156736141
tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate
CID 84819019
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 129217054
tert-butyl (1R,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124527489
tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59529950

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 175754847) is tert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C2(C#N)c1cccc(Cl)n1.
What is the InChIKey of tert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is IXWCXKTUZDTMBD-SOSAQKQKSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-15(2,3)22-14(21)20-7-10-11(8-20)16(10,9-18)12-5-4-6-13(17)19-12/h4-6,10-11H,7-8H2,1-3H3/t10-,11+,16?.
What are the key properties of tert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 319.79 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 175754847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).