[(1R,2R,3R,5R)-5-tert-butyl-3-(dibenzylamino)-2-hydroxycyclohexyl] 2,2,2-trichloroacetate

C26H32Cl3NO3 — CID 25135531

IUPAC[(1R,2R,3R,5R)-5-tert-butyl-3-(dibenzylamino)-2-hydroxycyclohexyl] 2,2,2-trichloroacetate
SMILESCC(C)(C)[C@@H]1C[C@@H](N(Cc2ccccc2)Cc2ccccc2)[C@@H](O)[C@H](OC(=O)C(Cl)(Cl)Cl)C1
InChIInChI=1S/C26H32Cl3NO3/c1-25(2,3)20-14-21(23(31)22(15-20)33-24(32)26(27,28)29)30(16-18-10-6-4-7-11-18)17-19-12-8-5-9-13-19/h4-13,20-23,31H,14-17H2,1-3H3/t20-,21-,22-,23-/m1/s1
InChIKeyAYDHSVDNLBGUCP-SSGKUCQKSA-N
MW512.91 g/mol
LogP6.16
Rot. Bonds6

About [(1R,2R,3R,5R)-5-tert-butyl-3-(dibenzylamino)-2-hydroxycyclohexyl] 2,2,2-trichloroacetate

[(1R,2R,3R,5R)-5-tert-butyl-3-(dibenzylamino)-2-hydroxycyclohexyl] 2,2,2-trichloroacetate (PubChem CID 25135531) has the molecular formula C26H32Cl3NO3 and a molecular weight of 512.91 g/mol. Its IUPAC name is [(1R,2R,3R,5R)-5-tert-butyl-3-(dibenzylamino)-2-hydroxycyclohexyl] 2,2,2-trichloroacetate.

Molecular Properties

Compound Name[(1R,2R,3R,5R)-5-tert-butyl-3-(dibenzylamino)-2-hydroxycyclohexyl] 2,2,2-trichloroacetate
PubChem CID25135531
Molecular FormulaC26H32Cl3NO3
Molecular Weight512.91 g/mol
Exact Mass511.14
IUPAC Name[(1R,2R,3R,5R)-5-tert-butyl-3-(dibenzylamino)-2-hydroxycyclohexyl] 2,2,2-trichloroacetate
SMILESCC(C)(C)[C@@H]1C[C@@H](N(Cc2ccccc2)Cc2ccccc2)[C@@H](O)[C@H](OC(=O)C(Cl)(Cl)Cl)C1
InChIInChI=1S/C26H32Cl3NO3/c1-25(2,3)20-14-21(23(31)22(15-20)33-24(32)26(27,28)29)30(16-18-10-6-4-7-11-18)17-19-12-8-5-9-13-19/h4-13,20-23,31H,14-17H2,1-3H3/t20-,21-,22-,23-/m1/s1
InChIKeyAYDHSVDNLBGUCP-SSGKUCQKSA-N
XLogP6.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.91
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5R)-5-tert-butyl-3-(dibenzylamino)-2-hydroxycyclohexyl] 2,2,2-trichloroacetate?
The IUPAC name of [(1R,2R,3R,5R)-5-tert-butyl-3-(dibenzylamino)-2-hydroxycyclohexyl] 2,2,2-trichloroacetate (CID 25135531) is [(1R,2R,3R,5R)-5-tert-butyl-3-(dibenzylamino)-2-hydroxycyclohexyl] 2,2,2-trichloroacetate.
What is the SMILES notation for [(1R,2R,3R,5R)-5-tert-butyl-3-(dibenzylamino)-2-hydroxycyclohexyl] 2,2,2-trichloroacetate?
The canonical SMILES for [(1R,2R,3R,5R)-5-tert-butyl-3-(dibenzylamino)-2-hydroxycyclohexyl] 2,2,2-trichloroacetate is CC(C)(C)[C@@H]1C[C@@H](N(Cc2ccccc2)Cc2ccccc2)[C@@H](O)[C@H](OC(=O)C(Cl)(Cl)Cl)C1.
What is the InChIKey of [(1R,2R,3R,5R)-5-tert-butyl-3-(dibenzylamino)-2-hydroxycyclohexyl] 2,2,2-trichloroacetate?
The InChIKey is AYDHSVDNLBGUCP-SSGKUCQKSA-N. The full InChI is InChI=1S/C26H32Cl3NO3/c1-25(2,3)20-14-21(23(31)22(15-20)33-24(32)26(27,28)29)30(16-18-10-6-4-7-11-18)17-19-12-8-5-9-13-19/h4-13,20-23,31H,14-17H2,1-3H3/t20-,21-,22-,23-/m1/s1.
What are the key properties of [(1R,2R,3R,5R)-5-tert-butyl-3-(dibenzylamino)-2-hydroxycyclohexyl] 2,2,2-trichloroacetate?
[(1R,2R,3R,5R)-5-tert-butyl-3-(dibenzylamino)-2-hydroxycyclohexyl] 2,2,2-trichloroacetate has a molecular weight of 512.91 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5R)-5-tert-butyl-3-(dibenzylamino)-2-hydroxycyclohexyl] 2,2,2-trichloroacetate is sourced from PubChem (CID 25135531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).