3-phenylpropyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate

C23H28ClNO2 — CID 10340085

IUPAC3-phenylpropyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)OCCCc2ccccc2)C1
InChIInChI=1S/C23H28ClNO2/c1-25-14-13-22(19-9-11-21(24)12-10-19)20(17-25)16-23(26)27-15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-12,20,22H,5,8,13-17H2,1H3/t20-,22+/m0/s1
InChIKeyHXKOFQYJBUCYAA-RBBKRZOGSA-N
MW385.94 g/mol
LogP4.94
Rot. Bonds7

About 3-phenylpropyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate

3-phenylpropyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate (PubChem CID 10340085) has the molecular formula C23H28ClNO2 and a molecular weight of 385.94 g/mol. Its IUPAC name is 3-phenylpropyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate.

Molecular Properties

Compound Name3-phenylpropyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate
PubChem CID10340085
Molecular FormulaC23H28ClNO2
Molecular Weight385.94 g/mol
Exact Mass385.18
IUPAC Name3-phenylpropyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)OCCCc2ccccc2)C1
InChIInChI=1S/C23H28ClNO2/c1-25-14-13-22(19-9-11-21(24)12-10-19)20(17-25)16-23(26)27-15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-12,20,22H,5,8,13-17H2,1H3/t20-,22+/m0/s1
InChIKeyHXKOFQYJBUCYAA-RBBKRZOGSA-N
XLogP4.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-Methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
CID 10355644
[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate
CID 10493109
Methyl (3R,4R)-4-(4-chlorophenyl)-1-methyl-3-piperidinecarboxylate
CID 12972671
(+/-)-threo-N-(4-Chlorobenzyl)methylphenidate
CID 52949753
3-(4-Chloro-phenyl)-6-methyl-6-aza-bicyclo[3.2.2]nonane-4-carboxylic acid isopropyl ester
CID 44372825
Methyl 2-[(4-benzylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 44420942
Methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
CID 10015831
(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid methyl ester
CID 10333222
ethyl 1-N-methyl-4-(3,4-dichlorophenyl)piperidine-4-carboxylate
CID 10403452
8-[4-(4-chlorophenyl)-1-methyl-(3R,4S)-hexahydro-3-pyridinylcarbonyloxy]octyl 4-(4-chlorophenyl)-1-methyl-(3R,4S)-hexahydro-3-pyridinecarboxylate
CID 10651481
Acetic acid (3R,4S)-4-(4-chloro-phenyl)-1-methyl-piperidin-3-ylmethyl ester
CID 10731560
3-[4-(4-chlorophenyl)-1-methyl-(3R,4S)-hexahydro-3-pyridinylcarbonyloxy]propyl 4-(4-chlorophenyl)-1-methyl-(3R,4S)-hexahydro-3-pyridinecarboxylate
CID 10816419

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate?
The IUPAC name of 3-phenylpropyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate (CID 10340085) is 3-phenylpropyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate.
What is the SMILES notation for 3-phenylpropyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate?
The canonical SMILES for 3-phenylpropyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate is CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)OCCCc2ccccc2)C1.
What is the InChIKey of 3-phenylpropyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate?
The InChIKey is HXKOFQYJBUCYAA-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H28ClNO2/c1-25-14-13-22(19-9-11-21(24)12-10-19)20(17-25)16-23(26)27-15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-12,20,22H,5,8,13-17H2,1H3/t20-,22+/m0/s1.
What are the key properties of 3-phenylpropyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate?
3-phenylpropyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate has a molecular weight of 385.94 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate is sourced from PubChem (CID 10340085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).