propyl 2-carbonochloridoyl-2-azabicyclo[2.2.2]octane-3-carboxylate

C12H18ClNO3 — CID 59073524

IUPACpropyl 2-carbonochloridoyl-2-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCCCOC(=O)C1C2CCC(CC2)N1C(=O)Cl
InChIInChI=1S/C12H18ClNO3/c1-2-7-17-11(15)10-8-3-5-9(6-4-8)14(10)12(13)16/h8-10H,2-7H2,1H3
InChIKeyHUSHKJCHUUZTSK-UHFFFAOYSA-N
MW259.73 g/mol
LogP2.54
Rot. Bonds3

About propyl 2-carbonochloridoyl-2-azabicyclo[2.2.2]octane-3-carboxylate

propyl 2-carbonochloridoyl-2-azabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 59073524) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is propyl 2-carbonochloridoyl-2-azabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-carbonochloridoyl-2-azabicyclo[2.2.2]octane-3-carboxylate
PubChem CID59073524
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Namepropyl 2-carbonochloridoyl-2-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCCCOC(=O)C1C2CCC(CC2)N1C(=O)Cl
InChIInChI=1S/C12H18ClNO3/c1-2-7-17-11(15)10-8-3-5-9(6-4-8)14(10)12(13)16/h8-10H,2-7H2,1H3
InChIKeyHUSHKJCHUUZTSK-UHFFFAOYSA-N
XLogP2.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 2-carbonochloridoyl-2-azabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of propyl 2-carbonochloridoyl-2-azabicyclo[2.2.2]octane-3-carboxylate (CID 59073524) is propyl 2-carbonochloridoyl-2-azabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for propyl 2-carbonochloridoyl-2-azabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for propyl 2-carbonochloridoyl-2-azabicyclo[2.2.2]octane-3-carboxylate is CCCOC(=O)C1C2CCC(CC2)N1C(=O)Cl.
What is the InChIKey of propyl 2-carbonochloridoyl-2-azabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is HUSHKJCHUUZTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3/c1-2-7-17-11(15)10-8-3-5-9(6-4-8)14(10)12(13)16/h8-10H,2-7H2,1H3.
What are the key properties of propyl 2-carbonochloridoyl-2-azabicyclo[2.2.2]octane-3-carboxylate?
propyl 2-carbonochloridoyl-2-azabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 259.73 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-carbonochloridoyl-2-azabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 59073524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).