ethyl 2-[(2R,6R,7R)-2-hydroxy-6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl]acetate

C28H35NO3 — CID 11697757

IUPACethyl 2-[(2R,6R,7R)-2-hydroxy-6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl]acetate
SMILESCCOC(=O)C[C@]1(O)CC2(N3CCCC3)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2
InChIInChI=1S/C28H35NO3/c1-2-32-25(30)19-28(31)20-27(29-15-9-10-16-29)17-23(21-11-5-3-6-12-21)26(28)24(18-27)22-13-7-4-8-14-22/h3-8,11-14,23-24,26,31H,2,9-10,15-20H2,1H3/t23-,24-,26?,27?,28-/m0/s1
InChIKeyRIPVXXDSDYJGJE-WGCPLNFESA-N
MW433.59 g/mol
LogP4.89
Rot. Bonds6

About ethyl 2-[(2R,6R,7R)-2-hydroxy-6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl]acetate

ethyl 2-[(2R,6R,7R)-2-hydroxy-6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl]acetate (PubChem CID 11697757) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is ethyl 2-[(2R,6R,7R)-2-hydroxy-6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,6R,7R)-2-hydroxy-6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl]acetate
PubChem CID11697757
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Nameethyl 2-[(2R,6R,7R)-2-hydroxy-6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl]acetate
SMILESCCOC(=O)C[C@]1(O)CC2(N3CCCC3)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2
InChIInChI=1S/C28H35NO3/c1-2-32-25(30)19-28(31)20-27(29-15-9-10-16-29)17-23(21-11-5-3-6-12-21)26(28)24(18-27)22-13-7-4-8-14-22/h3-8,11-14,23-24,26,31H,2,9-10,15-20H2,1H3/t23-,24-,26?,27?,28-/m0/s1
InChIKeyRIPVXXDSDYJGJE-WGCPLNFESA-N
XLogP4.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(2R,6R,7R)-2-hydroxy-6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,6R,7R)-2-hydroxy-6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl]acetate?
The IUPAC name of ethyl 2-[(2R,6R,7R)-2-hydroxy-6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl]acetate (CID 11697757) is ethyl 2-[(2R,6R,7R)-2-hydroxy-6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl]acetate.
What is the SMILES notation for ethyl 2-[(2R,6R,7R)-2-hydroxy-6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl]acetate?
The canonical SMILES for ethyl 2-[(2R,6R,7R)-2-hydroxy-6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl]acetate is CCOC(=O)C[C@]1(O)CC2(N3CCCC3)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2.
What is the InChIKey of ethyl 2-[(2R,6R,7R)-2-hydroxy-6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl]acetate?
The InChIKey is RIPVXXDSDYJGJE-WGCPLNFESA-N. The full InChI is InChI=1S/C28H35NO3/c1-2-32-25(30)19-28(31)20-27(29-15-9-10-16-29)17-23(21-11-5-3-6-12-21)26(28)24(18-27)22-13-7-4-8-14-22/h3-8,11-14,23-24,26,31H,2,9-10,15-20H2,1H3/t23-,24-,26?,27?,28-/m0/s1.
What are the key properties of ethyl 2-[(2R,6R,7R)-2-hydroxy-6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl]acetate?
ethyl 2-[(2R,6R,7R)-2-hydroxy-6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl]acetate has a molecular weight of 433.59 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,6R,7R)-2-hydroxy-6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl]acetate is sourced from PubChem (CID 11697757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).