[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate

C15H20ClNO2 — CID 10731560

IUPAC[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO2/c1-11(18)19-10-13-9-17(2)8-7-15(13)12-3-5-14(16)6-4-12/h3-6,13,15H,7-10H2,1-2H3/t13-,15-/m1/s1
InChIKeyHJKKWIJTYBPLCJ-UKRRQHHQSA-N
MW281.78 g/mol
LogP2.94
Rot. Bonds3

About [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate

[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate (PubChem CID 10731560) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate
PubChem CID10731560
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO2/c1-11(18)19-10-13-9-17(2)8-7-15(13)12-3-5-14(16)6-4-12/h3-6,13,15H,7-10H2,1-2H3/t13-,15-/m1/s1
InChIKeyHJKKWIJTYBPLCJ-UKRRQHHQSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate?
The IUPAC name of [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate (CID 10731560) is [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate.
What is the SMILES notation for [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate?
The canonical SMILES for [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate is CC(=O)OC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate?
The InChIKey is HJKKWIJTYBPLCJ-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-11(18)19-10-13-9-17(2)8-7-15(13)12-3-5-14(16)6-4-12/h3-6,13,15H,7-10H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate?
[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate has a molecular weight of 281.78 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate is sourced from PubChem (CID 10731560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).