tert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate

C14H19ClN4O2 — CID 87621908

IUPACtert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(c3cncc(Cl)n3)CC21
InChIInChI=1S/C14H19ClN4O2/c1-14(2,3)21-13(20)19-7-9-6-18(8-10(9)19)12-5-16-4-11(15)17-12/h4-5,9-10H,6-8H2,1-3H3
InChIKeyPQJSXEYCOBOCPM-UHFFFAOYSA-N
MW310.79 g/mol
LogP2.19
Rot. Bonds1

About tert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate

tert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate (PubChem CID 87621908) has the molecular formula C14H19ClN4O2 and a molecular weight of 310.79 g/mol. Its IUPAC name is tert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
PubChem CID87621908
Molecular FormulaC14H19ClN4O2
Molecular Weight310.79 g/mol
Exact Mass310.12
IUPAC Nametert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(c3cncc(Cl)n3)CC21
InChIInChI=1S/C14H19ClN4O2/c1-14(2,3)21-13(20)19-7-9-6-18(8-10(9)19)12-5-16-4-11(15)17-12/h4-5,9-10H,6-8H2,1-3H3
InChIKeyPQJSXEYCOBOCPM-UHFFFAOYSA-N
XLogP2.19
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)pyrazine
CID 79035105
tert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 86597317
tert-butyl (2R)-4-(6-methoxypyrazin-2-yl)-2-methylpiperazine-1-carboxylate
CID 70278173
tert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate
CID 90936873
tert-butyl 4-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2,6-dichloropyrazine;methane
CID 158096472
tert-butyl (1R,5S)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 118221119
tert-butyl (1S,5R)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 118220628
tert-butyl 3-(6-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate
CID 67983619
tert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 126758495
(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid
CID 23532193
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate (CID 87621908) is tert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate is CC(C)(C)OC(=O)N1CC2CN(c3cncc(Cl)n3)CC21.
What is the InChIKey of tert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The InChIKey is PQJSXEYCOBOCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O2/c1-14(2,3)21-13(20)19-7-9-6-18(8-10(9)19)12-5-16-4-11(15)17-12/h4-5,9-10H,6-8H2,1-3H3.
What are the key properties of tert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
tert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate has a molecular weight of 310.79 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate is sourced from PubChem (CID 87621908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).