tert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate

C17H22N4O2 — CID 90936873

IUPACtert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCN(c3cncc(C#N)c3)C[C@@H]21
InChIInChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)21-10-13-4-5-20(11-15(13)21)14-6-12(7-18)8-19-9-14/h6,8-9,13,15H,4-5,10-11H2,1-3H3/t13-,15-/m0/s1
InChIKeyLTKTVMPFSWRZDQ-ZFWWWQNUSA-N
MW314.39 g/mol
LogP2.40
Rot. Bonds1

About tert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate

tert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate (PubChem CID 90936873) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is tert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate
PubChem CID90936873
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Nametert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCN(c3cncc(C#N)c3)C[C@@H]21
InChIInChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)21-10-13-4-5-20(11-15(13)21)14-6-12(7-18)8-19-9-14/h6,8-9,13,15H,4-5,10-11H2,1-3H3/t13-,15-/m0/s1
InChIKeyLTKTVMPFSWRZDQ-ZFWWWQNUSA-N
XLogP2.40
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate
CID 66756810
tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 66757695
tert-butyl (3aR,6aR)-5-[6-bromo-5-(cyanomethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 86584383
3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid
CID 170157115
tert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 87621908
but-2-enedioic acid;5-(3,8-diazabicyclo[4.2.0]octan-3-yl)pyridine-3-carbonitrile
CID 66757338
tert-butyl 3-(6-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate
CID 67983619
tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate
CID 134515533
tert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 162376389
tert-butyl (3aR,6aR)-5-(2-bromo-4-chlorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 170961242
tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478542
3-[5-[[(2R)-azetidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;tert-butyl (2R)-2-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 158454131

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate (CID 90936873) is tert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CCN(c3cncc(C#N)c3)C[C@@H]21.
What is the InChIKey of tert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate?
The InChIKey is LTKTVMPFSWRZDQ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)21-10-13-4-5-20(11-15(13)21)14-6-12(7-18)8-19-9-14/h6,8-9,13,15H,4-5,10-11H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of tert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate?
tert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate is sourced from PubChem (CID 90936873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).