ethyl (1R,5S)-3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C15H17ClN2O2 — CID 10541718

IUPACethyl (1R,5S)-3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCOC(=O)N1[C@H]2CC[C@@H]1C=C(c1ccc(Cl)nc1)C2
InChIInChI=1S/C15H17ClN2O2/c1-2-20-15(19)18-12-4-5-13(18)8-11(7-12)10-3-6-14(16)17-9-10/h3,6-7,9,12-13H,2,4-5,8H2,1H3/t12-,13+/m1/s1
InChIKeyVYYRRAPWUUTEQJ-OLZOCXBDSA-N
MW292.77 g/mol
LogP3.51
Rot. Bonds2

About ethyl (1R,5S)-3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

ethyl (1R,5S)-3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 10541718) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is ethyl (1R,5S)-3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID10541718
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Nameethyl (1R,5S)-3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCOC(=O)N1[C@H]2CC[C@@H]1C=C(c1ccc(Cl)nc1)C2
InChIInChI=1S/C15H17ClN2O2/c1-2-20-15(19)18-12-4-5-13(18)8-11(7-12)10-3-6-14(16)17-9-10/h3,6-7,9,12-13H,2,4-5,8H2,1H3/t12-,13+/m1/s1
InChIKeyVYYRRAPWUUTEQJ-OLZOCXBDSA-N
XLogP3.51
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of ethyl (1R,5S)-3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 10541718) is ethyl (1R,5S)-3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for ethyl (1R,5S)-3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CCOC(=O)N1[C@H]2CC[C@@H]1C=C(c1ccc(Cl)nc1)C2.
What is the InChIKey of ethyl (1R,5S)-3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is VYYRRAPWUUTEQJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-2-20-15(19)18-12-4-5-13(18)8-11(7-12)10-3-6-14(16)17-9-10/h3,6-7,9,12-13H,2,4-5,8H2,1H3/t12-,13+/m1/s1.
What are the key properties of ethyl (1R,5S)-3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
ethyl (1R,5S)-3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 292.77 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 10541718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).