8-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxyoctyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate

C34H46Cl2N2O4 — CID 10651481

IUPAC8-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxyoctyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCCCCCCOC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIInChI=1S/C34H46Cl2N2O4/c1-37-19-17-29(25-9-13-27(35)14-10-25)31(23-37)33(39)41-21-7-5-3-4-6-8-22-42-34(40)32-24-38(2)20-18-30(32)26-11-15-28(36)16-12-26/h9-16,29-32H,3-8,17-24H2,1-2H3/t29-,30-,31+,32+/m1/s1
InChIKeyOWEVFHDZQFKJLN-ZRTHHSRSSA-N
MW617.66 g/mol
LogP7.19
Rot. Bonds13

About 8-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxyoctyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate

8-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxyoctyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate (PubChem CID 10651481) has the molecular formula C34H46Cl2N2O4 and a molecular weight of 617.66 g/mol. Its IUPAC name is 8-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxyoctyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Name8-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxyoctyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
PubChem CID10651481
Molecular FormulaC34H46Cl2N2O4
Molecular Weight617.66 g/mol
Exact Mass616.28
IUPAC Name8-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxyoctyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCCCCCCOC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIInChI=1S/C34H46Cl2N2O4/c1-37-19-17-29(25-9-13-27(35)14-10-25)31(23-37)33(39)41-21-7-5-3-4-6-8-22-42-34(40)32-24-38(2)20-18-30(32)26-11-15-28(36)16-12-26/h9-16,29-32H,3-8,17-24H2,1-2H3/t29-,30-,31+,32+/m1/s1
InChIKeyOWEVFHDZQFKJLN-ZRTHHSRSSA-N
XLogP7.19
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.66
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxyoctyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
The IUPAC name of 8-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxyoctyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate (CID 10651481) is 8-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxyoctyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate.
What is the SMILES notation for 8-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxyoctyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
The canonical SMILES for 8-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxyoctyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate is CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCCCCCCOC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1.
What is the InChIKey of 8-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxyoctyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
The InChIKey is OWEVFHDZQFKJLN-ZRTHHSRSSA-N. The full InChI is InChI=1S/C34H46Cl2N2O4/c1-37-19-17-29(25-9-13-27(35)14-10-25)31(23-37)33(39)41-21-7-5-3-4-6-8-22-42-34(40)32-24-38(2)20-18-30(32)26-11-15-28(36)16-12-26/h9-16,29-32H,3-8,17-24H2,1-2H3/t29-,30-,31+,32+/m1/s1.
What are the key properties of 8-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxyoctyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
8-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxyoctyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate has a molecular weight of 617.66 g/mol, XLogP of 7.19, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxyoctyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate is sourced from PubChem (CID 10651481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).