diethyl (3S)-3-[[(4R,5R)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidin-2-yl]oxy]hexanedioate

C28H33F6N2O5P — CID 101160718

IUPACdiethyl (3S)-3-[[(4R,5R)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidin-2-yl]oxy]hexanedioate
SMILESCCOC(=O)CC[C@@H](CC(=O)OCC)OP1N(C)[C@H](c2cccc(C(F)(F)F)c2)[C@@H](c2cccc(C(F)(F)F)c2)N1C
InChIInChI=1S/C28H33F6N2O5P/c1-5-39-23(37)14-13-22(17-24(38)40-6-2)41-42-35(3)25(18-9-7-11-20(15-18)27(29,30)31)26(36(42)4)19-10-8-12-21(16-19)28(32,33)34/h7-12,15-16,22,25-26H,5-6,13-14,17H2,1-4H3/t22-,25+,26+/m0/s1
InChIKeySBCCLYHXBWVWFW-HDYLNDSGSA-N
MW622.54 g/mol
LogP7.29
Rot. Bonds11

About diethyl (3S)-3-[[(4R,5R)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidin-2-yl]oxy]hexanedioate

diethyl (3S)-3-[[(4R,5R)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidin-2-yl]oxy]hexanedioate (PubChem CID 101160718) has the molecular formula C28H33F6N2O5P and a molecular weight of 622.54 g/mol. Its IUPAC name is diethyl (3S)-3-[[(4R,5R)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidin-2-yl]oxy]hexanedioate.

Molecular Properties

Compound Namediethyl (3S)-3-[[(4R,5R)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidin-2-yl]oxy]hexanedioate
PubChem CID101160718
Molecular FormulaC28H33F6N2O5P
Molecular Weight622.54 g/mol
Exact Mass622.20
IUPAC Namediethyl (3S)-3-[[(4R,5R)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidin-2-yl]oxy]hexanedioate
SMILESCCOC(=O)CC[C@@H](CC(=O)OCC)OP1N(C)[C@H](c2cccc(C(F)(F)F)c2)[C@@H](c2cccc(C(F)(F)F)c2)N1C
InChIInChI=1S/C28H33F6N2O5P/c1-5-39-23(37)14-13-22(17-24(38)40-6-2)41-42-35(3)25(18-9-7-11-20(15-18)27(29,30)31)26(36(42)4)19-10-8-12-21(16-19)28(32,33)34/h7-12,15-16,22,25-26H,5-6,13-14,17H2,1-4H3/t22-,25+,26+/m0/s1
InChIKeySBCCLYHXBWVWFW-HDYLNDSGSA-N
XLogP7.29
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.54
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (3S)-3-[[(4R,5R)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidin-2-yl]oxy]hexanedioate?
The IUPAC name of diethyl (3S)-3-[[(4R,5R)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidin-2-yl]oxy]hexanedioate (CID 101160718) is diethyl (3S)-3-[[(4R,5R)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidin-2-yl]oxy]hexanedioate.
What is the SMILES notation for diethyl (3S)-3-[[(4R,5R)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidin-2-yl]oxy]hexanedioate?
The canonical SMILES for diethyl (3S)-3-[[(4R,5R)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidin-2-yl]oxy]hexanedioate is CCOC(=O)CC[C@@H](CC(=O)OCC)OP1N(C)[C@H](c2cccc(C(F)(F)F)c2)[C@@H](c2cccc(C(F)(F)F)c2)N1C.
What is the InChIKey of diethyl (3S)-3-[[(4R,5R)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidin-2-yl]oxy]hexanedioate?
The InChIKey is SBCCLYHXBWVWFW-HDYLNDSGSA-N. The full InChI is InChI=1S/C28H33F6N2O5P/c1-5-39-23(37)14-13-22(17-24(38)40-6-2)41-42-35(3)25(18-9-7-11-20(15-18)27(29,30)31)26(36(42)4)19-10-8-12-21(16-19)28(32,33)34/h7-12,15-16,22,25-26H,5-6,13-14,17H2,1-4H3/t22-,25+,26+/m0/s1.
What are the key properties of diethyl (3S)-3-[[(4R,5R)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidin-2-yl]oxy]hexanedioate?
diethyl (3S)-3-[[(4R,5R)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidin-2-yl]oxy]hexanedioate has a molecular weight of 622.54 g/mol, XLogP of 7.29, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S)-3-[[(4R,5R)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidin-2-yl]oxy]hexanedioate is sourced from PubChem (CID 101160718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).