[(1S,5R)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] 4-chlorobenzoate

C17H23ClN2O2 — CID 3033742

IUPAC[(1S,5R)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] 4-chlorobenzoate
SMILESCCN1C[C@H]2CN(C)C[C@@H](C1)C2OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O2/c1-3-20-10-13-8-19(2)9-14(11-20)16(13)22-17(21)12-4-6-15(18)7-5-12/h4-7,13-14,16H,3,8-11H2,1-2H3/t13-,14+,16?
InChIKeyPMCPYLGCPSNSLS-MZBDJJRSSA-N
MW322.84 g/mol
LogP2.38
Rot. Bonds3

About [(1S,5R)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] 4-chlorobenzoate

[(1S,5R)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] 4-chlorobenzoate (PubChem CID 3033742) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is [(1S,5R)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(1S,5R)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] 4-chlorobenzoate
PubChem CID3033742
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name[(1S,5R)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] 4-chlorobenzoate
SMILESCCN1C[C@H]2CN(C)C[C@@H](C1)C2OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O2/c1-3-20-10-13-8-19(2)9-14(11-20)16(13)22-17(21)12-4-6-15(18)7-5-12/h4-7,13-14,16H,3,8-11H2,1-2H3/t13-,14+,16?
InChIKeyPMCPYLGCPSNSLS-MZBDJJRSSA-N
XLogP2.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] 4-chlorobenzoate?
The IUPAC name of [(1S,5R)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] 4-chlorobenzoate (CID 3033742) is [(1S,5R)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] 4-chlorobenzoate.
What is the SMILES notation for [(1S,5R)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] 4-chlorobenzoate?
The canonical SMILES for [(1S,5R)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] 4-chlorobenzoate is CCN1C[C@H]2CN(C)C[C@@H](C1)C2OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(1S,5R)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] 4-chlorobenzoate?
The InChIKey is PMCPYLGCPSNSLS-MZBDJJRSSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-3-20-10-13-8-19(2)9-14(11-20)16(13)22-17(21)12-4-6-15(18)7-5-12/h4-7,13-14,16H,3,8-11H2,1-2H3/t13-,14+,16?.
What are the key properties of [(1S,5R)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] 4-chlorobenzoate?
[(1S,5R)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] 4-chlorobenzoate has a molecular weight of 322.84 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] 4-chlorobenzoate is sourced from PubChem (CID 3033742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).