ethyl (1R,5S)-2-(3-chloropyrazin-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C14H16ClN3O2 — CID 10968379

IUPACethyl (1R,5S)-2-(3-chloropyrazin-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC=C(c3nccnc3Cl)[C@H]1CC2
InChIInChI=1S/C14H16ClN3O2/c1-2-20-14(19)18-9-3-5-10(11(18)6-4-9)12-13(15)17-8-7-16-12/h5,7-9,11H,2-4,6H2,1H3/t9-,11-/m1/s1
InChIKeyKBTBSZQHVUVXCC-MWLCHTKSSA-N
MW293.75 g/mol
LogP2.91
Rot. Bonds2

About ethyl (1R,5S)-2-(3-chloropyrazin-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

ethyl (1R,5S)-2-(3-chloropyrazin-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 10968379) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is ethyl (1R,5S)-2-(3-chloropyrazin-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-2-(3-chloropyrazin-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID10968379
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Nameethyl (1R,5S)-2-(3-chloropyrazin-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC=C(c3nccnc3Cl)[C@H]1CC2
InChIInChI=1S/C14H16ClN3O2/c1-2-20-14(19)18-9-3-5-10(11(18)6-4-9)12-13(15)17-8-7-16-12/h5,7-9,11H,2-4,6H2,1H3/t9-,11-/m1/s1
InChIKeyKBTBSZQHVUVXCC-MWLCHTKSSA-N
XLogP2.91
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-2-(3-chloropyrazin-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of ethyl (1R,5S)-2-(3-chloropyrazin-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 10968379) is ethyl (1R,5S)-2-(3-chloropyrazin-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-2-(3-chloropyrazin-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for ethyl (1R,5S)-2-(3-chloropyrazin-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CCOC(=O)N1[C@@H]2CC=C(c3nccnc3Cl)[C@H]1CC2.
What is the InChIKey of ethyl (1R,5S)-2-(3-chloropyrazin-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is KBTBSZQHVUVXCC-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-2-20-14(19)18-9-3-5-10(11(18)6-4-9)12-13(15)17-8-7-16-12/h5,7-9,11H,2-4,6H2,1H3/t9-,11-/m1/s1.
What are the key properties of ethyl (1R,5S)-2-(3-chloropyrazin-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
ethyl (1R,5S)-2-(3-chloropyrazin-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 293.75 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-2-(3-chloropyrazin-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 10968379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).