[(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 4-methylbenzoate

C19H28N2O2 — CID 22839600

IUPAC[(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H]2C3CC[C@H](N(C)C)C2CN(C)C3)cc1
InChIInChI=1S/C19H28N2O2/c1-13-5-7-14(8-6-13)19(22)23-18-15-9-10-17(20(2)3)16(18)12-21(4)11-15/h5-8,15-18H,9-12H2,1-4H3/t15?,16?,17-,18+/m0/s1
InChIKeyLTWQRSOVJRUADV-ZGUYJTEBSA-N
MW316.44 g/mol
LogP2.42
Rot. Bonds3

About [(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 4-methylbenzoate

[(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 4-methylbenzoate (PubChem CID 22839600) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is [(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 4-methylbenzoate
PubChem CID22839600
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name[(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H]2C3CC[C@H](N(C)C)C2CN(C)C3)cc1
InChIInChI=1S/C19H28N2O2/c1-13-5-7-14(8-6-13)19(22)23-18-15-9-10-17(20(2)3)16(18)12-21(4)11-15/h5-8,15-18H,9-12H2,1-4H3/t15?,16?,17-,18+/m0/s1
InChIKeyLTWQRSOVJRUADV-ZGUYJTEBSA-N
XLogP2.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 4-methylbenzoate?
The IUPAC name of [(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 4-methylbenzoate (CID 22839600) is [(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 4-methylbenzoate.
What is the SMILES notation for [(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 4-methylbenzoate?
The canonical SMILES for [(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 4-methylbenzoate is Cc1ccc(C(=O)O[C@@H]2C3CC[C@H](N(C)C)C2CN(C)C3)cc1.
What is the InChIKey of [(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 4-methylbenzoate?
The InChIKey is LTWQRSOVJRUADV-ZGUYJTEBSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-13-5-7-14(8-6-13)19(22)23-18-15-9-10-17(20(2)3)16(18)12-21(4)11-15/h5-8,15-18H,9-12H2,1-4H3/t15?,16?,17-,18+/m0/s1.
What are the key properties of [(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 4-methylbenzoate?
[(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 4-methylbenzoate has a molecular weight of 316.44 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 4-methylbenzoate is sourced from PubChem (CID 22839600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).