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

C29H36Cl2N2O4 — CID 10816419

IUPAC3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypropyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCOC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H36Cl2N2O4/c1-32-14-12-24(20-4-8-22(30)9-5-20)26(18-32)28(34)36-16-3-17-37-29(35)27-19-33(2)15-13-25(27)21-6-10-23(31)11-7-21/h4-11,24-27H,3,12-19H2,1-2H3/t24-,25-,26+,27+/m1/s1
InChIKeyBFHQGCXVEJLAPS-XDZXDJIYSA-N
MW547.52 g/mol
LogP5.24
Rot. Bonds8

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

3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypropyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate (PubChem CID 10816419) has the molecular formula C29H36Cl2N2O4 and a molecular weight of 547.52 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypropyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Name3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypropyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
PubChem CID10816419
Molecular FormulaC29H36Cl2N2O4
Molecular Weight547.52 g/mol
Exact Mass546.21
IUPAC Name3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypropyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCOC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H36Cl2N2O4/c1-32-14-12-24(20-4-8-22(30)9-5-20)26(18-32)28(34)36-16-3-17-37-29(35)27-19-33(2)15-13-25(27)21-6-10-23(31)11-7-21/h4-11,24-27H,3,12-19H2,1-2H3/t24-,25-,26+,27+/m1/s1
InChIKeyBFHQGCXVEJLAPS-XDZXDJIYSA-N
XLogP5.24
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.52
LogP ≤ 55.24
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 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypropyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
The IUPAC name of 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypropyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate (CID 10816419) is 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypropyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate.
What is the SMILES notation for 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypropyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
The canonical SMILES for 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypropyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate is CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCOC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypropyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
The InChIKey is BFHQGCXVEJLAPS-XDZXDJIYSA-N. The full InChI is InChI=1S/C29H36Cl2N2O4/c1-32-14-12-24(20-4-8-22(30)9-5-20)26(18-32)28(34)36-16-3-17-37-29(35)27-19-33(2)15-13-25(27)21-6-10-23(31)11-7-21/h4-11,24-27H,3,12-19H2,1-2H3/t24-,25-,26+,27+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypropyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypropyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate has a molecular weight of 547.52 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypropyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate is sourced from PubChem (CID 10816419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).