(3-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate

C15H20N2O2 — CID 45270929

IUPAC(3-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
SMILESCc1cccc(OC(=O)N2CCN3CCC2CC3)c1
InChIInChI=1S/C15H20N2O2/c1-12-3-2-4-14(11-12)19-15(18)17-10-9-16-7-5-13(17)6-8-16/h2-4,11,13H,5-10H2,1H3
InChIKeyKBXCOZWHXPHSEU-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.27
Rot. Bonds1

About (3-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate

(3-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate (PubChem CID 45270929) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (3-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
PubChem CID45270929
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(3-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
SMILESCc1cccc(OC(=O)N2CCN3CCC2CC3)c1
InChIInChI=1S/C15H20N2O2/c1-12-3-2-4-14(11-12)19-15(18)17-10-9-16-7-5-13(17)6-8-16/h2-4,11,13H,5-10H2,1H3
InChIKeyKBXCOZWHXPHSEU-UHFFFAOYSA-N
XLogP2.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The IUPAC name of (3-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate (CID 45270929) is (3-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate.
What is the SMILES notation for (3-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The canonical SMILES for (3-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate is Cc1cccc(OC(=O)N2CCN3CCC2CC3)c1.
What is the InChIKey of (3-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The InChIKey is KBXCOZWHXPHSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12-3-2-4-14(11-12)19-15(18)17-10-9-16-7-5-13(17)6-8-16/h2-4,11,13H,5-10H2,1H3.
What are the key properties of (3-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
(3-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate has a molecular weight of 260.34 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate is sourced from PubChem (CID 45270929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).