5-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate

C31H40Cl2N2O4 — CID 10076847

IUPAC5-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCCCOC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIInChI=1S/C31H40Cl2N2O4/c1-34-16-14-26(22-6-10-24(32)11-7-22)28(20-34)30(36)38-18-4-3-5-19-39-31(37)29-21-35(2)17-15-27(29)23-8-12-25(33)13-9-23/h6-13,26-29H,3-5,14-21H2,1-2H3/t26-,27-,28+,29+/m1/s1
InChIKeyCVMHORUIZZDBSL-GKQHHHCTSA-N
MW575.58 g/mol
LogP6.02
Rot. Bonds10

About 5-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate

5-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate (PubChem CID 10076847) has the molecular formula C31H40Cl2N2O4 and a molecular weight of 575.58 g/mol. Its IUPAC name is 5-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Name5-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
PubChem CID10076847
Molecular FormulaC31H40Cl2N2O4
Molecular Weight575.58 g/mol
Exact Mass574.24
IUPAC Name5-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCCCOC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIInChI=1S/C31H40Cl2N2O4/c1-34-16-14-26(22-6-10-24(32)11-7-22)28(20-34)30(36)38-18-4-3-5-19-39-31(37)29-21-35(2)17-15-27(29)23-8-12-25(33)13-9-23/h6-13,26-29H,3-5,14-21H2,1-2H3/t26-,27-,28+,29+/m1/s1
InChIKeyCVMHORUIZZDBSL-GKQHHHCTSA-N
XLogP6.02
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.58
LogP ≤ 56.02
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 5-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
The IUPAC name of 5-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate (CID 10076847) is 5-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate.
What is the SMILES notation for 5-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
The canonical SMILES for 5-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate is CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCCCOC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1.
What is the InChIKey of 5-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
The InChIKey is CVMHORUIZZDBSL-GKQHHHCTSA-N. The full InChI is InChI=1S/C31H40Cl2N2O4/c1-34-16-14-26(22-6-10-24(32)11-7-22)28(20-34)30(36)38-18-4-3-5-19-39-31(37)29-21-35(2)17-15-27(29)23-8-12-25(33)13-9-23/h6-13,26-29H,3-5,14-21H2,1-2H3/t26-,27-,28+,29+/m1/s1.
What are the key properties of 5-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
5-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate has a molecular weight of 575.58 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate is sourced from PubChem (CID 10076847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).