[(3R,4S)-4-propylpiperidin-3-yl] benzoate

C15H21NO2 — CID 10681954

IUPAC[(3R,4S)-4-propylpiperidin-3-yl] benzoate
SMILESCCC[C@H]1CCNC[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-2-6-12-9-10-16-11-14(12)18-15(17)13-7-4-3-5-8-13/h3-5,7-8,12,14,16H,2,6,9-11H2,1H3/t12-,14-/m0/s1
InChIKeyYDFSVMGOSRPNBV-JSGCOSHPSA-N
MW247.34 g/mol
LogP2.62
Rot. Bonds4

About [(3R,4S)-4-propylpiperidin-3-yl] benzoate

[(3R,4S)-4-propylpiperidin-3-yl] benzoate (PubChem CID 10681954) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is [(3R,4S)-4-propylpiperidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S)-4-propylpiperidin-3-yl] benzoate
PubChem CID10681954
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name[(3R,4S)-4-propylpiperidin-3-yl] benzoate
SMILESCCC[C@H]1CCNC[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-2-6-12-9-10-16-11-14(12)18-15(17)13-7-4-3-5-8-13/h3-5,7-8,12,14,16H,2,6,9-11H2,1H3/t12-,14-/m0/s1
InChIKeyYDFSVMGOSRPNBV-JSGCOSHPSA-N
XLogP2.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-propylpiperidin-3-yl] benzoate?
The IUPAC name of [(3R,4S)-4-propylpiperidin-3-yl] benzoate (CID 10681954) is [(3R,4S)-4-propylpiperidin-3-yl] benzoate.
What is the SMILES notation for [(3R,4S)-4-propylpiperidin-3-yl] benzoate?
The canonical SMILES for [(3R,4S)-4-propylpiperidin-3-yl] benzoate is CCC[C@H]1CCNC[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,4S)-4-propylpiperidin-3-yl] benzoate?
The InChIKey is YDFSVMGOSRPNBV-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-6-12-9-10-16-11-14(12)18-15(17)13-7-4-3-5-8-13/h3-5,7-8,12,14,16H,2,6,9-11H2,1H3/t12-,14-/m0/s1.
What are the key properties of [(3R,4S)-4-propylpiperidin-3-yl] benzoate?
[(3R,4S)-4-propylpiperidin-3-yl] benzoate has a molecular weight of 247.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-propylpiperidin-3-yl] benzoate is sourced from PubChem (CID 10681954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).