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

C15H20ClNO2 — CID 10493109

IUPAC[(3S,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+/m0/s1
InChIKeyHJKKWIJTYBPLCJ-DZGCQCFKSA-N
MW281.78 g/mol
LogP2.94
Rot. Bonds3

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

[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate (PubChem CID 10493109) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is [(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate
PubChem CID10493109
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name[(3S,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+/m0/s1
InChIKeyHJKKWIJTYBPLCJ-DZGCQCFKSA-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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Related Compounds

Pitolisant
CID 9948102
Pitolisant Hydrochloride
CID 11551689
(3S,4S)-Methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
CID 10355644
[(3R,4S)-4-(4-Chlorophenyl)-1-methylpiperidin-3-YL]methanol
CID 10657648
Methyl (3R,4R)-4-(4-chlorophenyl)-1-methyl-3-piperidinecarboxylate
CID 12972671
Methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
CID 10015831
(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid methyl ester
CID 10333222
Acetic acid (3R,4S)-4-(4-chloro-phenyl)-1-methyl-piperidin-3-ylmethyl ester
CID 10731560
4-(4-Chloro-phenyl)-1-methyl-piperidine-4-carboxylic acid ethyl ester
CID 11267111
(3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid methyl ester
CID 12972672
[(R)-4-(4-Chloro-phenyl)-1-methyl-piperidin-3-yl]-methanol
CID 44301837
(3S,4S)-methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-3-carboxylate
CID 44429174

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate?
The IUPAC name of [(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate (CID 10493109) is [(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate.
What is the SMILES notation for [(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate?
The canonical SMILES for [(3S,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 [(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate?
The InChIKey is HJKKWIJTYBPLCJ-DZGCQCFKSA-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+/m0/s1.
What are the key properties of [(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate?
[(3S,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 [(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate is sourced from PubChem (CID 10493109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).