tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate

C16H20N4O2 — CID 66757695

IUPACtert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CN(c3cncc(C#N)c3)[C@H]2C1
InChIInChI=1S/C16H20N4O2/c1-16(2,3)22-15(21)19-8-12-9-20(14(12)10-19)13-4-11(5-17)6-18-7-13/h4,6-7,12,14H,8-10H2,1-3H3/t12-,14-/m0/s1
InChIKeyBLUKOYGMPGWBAM-JSGCOSHPSA-N
MW300.36 g/mol
LogP2.01
Rot. Bonds1

About tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate

tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 66757695) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID66757695
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Nametert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CN(c3cncc(C#N)c3)[C@H]2C1
InChIInChI=1S/C16H20N4O2/c1-16(2,3)22-15(21)19-8-12-9-20(14(12)10-19)13-4-11(5-17)6-18-7-13/h4,6-7,12,14H,8-10H2,1-3H3/t12-,14-/m0/s1
InChIKeyBLUKOYGMPGWBAM-JSGCOSHPSA-N
XLogP2.01
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate
CID 90936873
tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 135337609
(3aR,6aR)-2-tert-butyl-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 66757431
5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 131366316
tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate
CID 66756810
tert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 162376389
tert-butyl (1S,9S)-6-[4-(2-hydroxyethylsulfanyl)phenyl]-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 138551743
tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674
tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate
CID 167217529
tert-butyl 3-[(5-cyano-2-pyridinyl)-methylamino]azetidine-1-carboxylate
CID 169219644
tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478542
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate (CID 66757695) is tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CN(c3cncc(C#N)c3)[C@H]2C1.
What is the InChIKey of tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is BLUKOYGMPGWBAM-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-16(2,3)22-15(21)19-8-12-9-20(14(12)10-19)13-4-11(5-17)6-18-7-13/h4,6-7,12,14H,8-10H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate?
tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 66757695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).