[(2S,4S,5R)-1,2,5-trimethylpiperidin-4-yl] 2-chlorobenzoate

C15H20ClNO2 — CID 7065938

IUPAC[(2S,4S,5R)-1,2,5-trimethylpiperidin-4-yl] 2-chlorobenzoate
SMILESC[C@@H]1CN(C)[C@@H](C)C[C@@H]1OC(=O)c1ccccc1Cl
InChIInChI=1S/C15H20ClNO2/c1-10-9-17(3)11(2)8-14(10)19-15(18)12-6-4-5-7-13(12)16/h4-7,10-11,14H,8-9H2,1-3H3/t10-,11+,14+/m1/s1
InChIKeyLGWYXROPIZJPDW-SUNKGSAMSA-N
MW281.78 g/mol
LogP3.23
Rot. Bonds2

About [(2S,4S,5R)-1,2,5-trimethylpiperidin-4-yl] 2-chlorobenzoate

[(2S,4S,5R)-1,2,5-trimethylpiperidin-4-yl] 2-chlorobenzoate (PubChem CID 7065938) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is [(2S,4S,5R)-1,2,5-trimethylpiperidin-4-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[(2S,4S,5R)-1,2,5-trimethylpiperidin-4-yl] 2-chlorobenzoate
PubChem CID7065938
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name[(2S,4S,5R)-1,2,5-trimethylpiperidin-4-yl] 2-chlorobenzoate
SMILESC[C@@H]1CN(C)[C@@H](C)C[C@@H]1OC(=O)c1ccccc1Cl
InChIInChI=1S/C15H20ClNO2/c1-10-9-17(3)11(2)8-14(10)19-15(18)12-6-4-5-7-13(12)16/h4-7,10-11,14H,8-9H2,1-3H3/t10-,11+,14+/m1/s1
InChIKeyLGWYXROPIZJPDW-SUNKGSAMSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-1,2,5-trimethylpiperidin-4-yl] 2-chlorobenzoate?
The IUPAC name of [(2S,4S,5R)-1,2,5-trimethylpiperidin-4-yl] 2-chlorobenzoate (CID 7065938) is [(2S,4S,5R)-1,2,5-trimethylpiperidin-4-yl] 2-chlorobenzoate.
What is the SMILES notation for [(2S,4S,5R)-1,2,5-trimethylpiperidin-4-yl] 2-chlorobenzoate?
The canonical SMILES for [(2S,4S,5R)-1,2,5-trimethylpiperidin-4-yl] 2-chlorobenzoate is C[C@@H]1CN(C)[C@@H](C)C[C@@H]1OC(=O)c1ccccc1Cl.
What is the InChIKey of [(2S,4S,5R)-1,2,5-trimethylpiperidin-4-yl] 2-chlorobenzoate?
The InChIKey is LGWYXROPIZJPDW-SUNKGSAMSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-10-9-17(3)11(2)8-14(10)19-15(18)12-6-4-5-7-13(12)16/h4-7,10-11,14H,8-9H2,1-3H3/t10-,11+,14+/m1/s1.
What are the key properties of [(2S,4S,5R)-1,2,5-trimethylpiperidin-4-yl] 2-chlorobenzoate?
[(2S,4S,5R)-1,2,5-trimethylpiperidin-4-yl] 2-chlorobenzoate has a molecular weight of 281.78 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-1,2,5-trimethylpiperidin-4-yl] 2-chlorobenzoate is sourced from PubChem (CID 7065938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).