propan-2-yl 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C16H20ClN3O3 — CID 58414803

IUPACpropan-2-yl 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCc1c(Cl)ncnc1OC1CC2C=CC(C1)N2C(=O)OC(C)C
InChIInChI=1S/C16H20ClN3O3/c1-9(2)22-16(21)20-11-4-5-12(20)7-13(6-11)23-15-10(3)14(17)18-8-19-15/h4-5,8-9,11-13H,6-7H2,1-3H3
InChIKeyNRUVJYXFXRACOX-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.13
Rot. Bonds3

About propan-2-yl 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

propan-2-yl 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 58414803) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is propan-2-yl 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID58414803
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Namepropan-2-yl 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCc1c(Cl)ncnc1OC1CC2C=CC(C1)N2C(=O)OC(C)C
InChIInChI=1S/C16H20ClN3O3/c1-9(2)22-16(21)20-11-4-5-12(20)7-13(6-11)23-15-10(3)14(17)18-8-19-15/h4-5,8-9,11-13H,6-7H2,1-3H3
InChIKeyNRUVJYXFXRACOX-UHFFFAOYSA-N
XLogP3.13
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of propan-2-yl 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 58414803) is propan-2-yl 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for propan-2-yl 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for propan-2-yl 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is Cc1c(Cl)ncnc1OC1CC2C=CC(C1)N2C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is NRUVJYXFXRACOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-9(2)22-16(21)20-11-4-5-12(20)7-13(6-11)23-15-10(3)14(17)18-8-19-15/h4-5,8-9,11-13H,6-7H2,1-3H3.
What are the key properties of propan-2-yl 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
propan-2-yl 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 337.81 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 58414803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).