(2R,4R)-2,3-diethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid

C23H31F3N2O6 — CID 67741269

IUPAC(2R,4R)-2,3-diethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCCC1[C@](CC)(C(=O)O)N(Cc2ccccc2C(F)(F)F)C[C@@]1(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H31F3N2O6/c1-6-16-21(17(29)30,27-19(33)34-20(3,4)5)13-28(22(16,7-2)18(31)32)12-14-10-8-9-11-15(14)23(24,25)26/h8-11,16H,6-7,12-13H2,1-5H3,(H,27,33)(H,29,30)(H,31,32)/t16?,21-,22+/m0/s1
InChIKeyUPOKCFCNEVGPLB-APFNHRKESA-N
MW488.50 g/mol
LogP4.13
Rot. Bonds7

About (2R,4R)-2,3-diethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid

(2R,4R)-2,3-diethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 67741269) has the molecular formula C23H31F3N2O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is (2R,4R)-2,3-diethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2,3-diethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID67741269
Molecular FormulaC23H31F3N2O6
Molecular Weight488.50 g/mol
Exact Mass488.21
IUPAC Name(2R,4R)-2,3-diethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCCC1[C@](CC)(C(=O)O)N(Cc2ccccc2C(F)(F)F)C[C@@]1(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H31F3N2O6/c1-6-16-21(17(29)30,27-19(33)34-20(3,4)5)13-28(22(16,7-2)18(31)32)12-14-10-8-9-11-15(14)23(24,25)26/h8-11,16H,6-7,12-13H2,1-5H3,(H,27,33)(H,29,30)(H,31,32)/t16?,21-,22+/m0/s1
InChIKeyUPOKCFCNEVGPLB-APFNHRKESA-N
XLogP4.13
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2,3-diethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2R,4R)-2,3-diethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid (CID 67741269) is (2R,4R)-2,3-diethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2R,4R)-2,3-diethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2R,4R)-2,3-diethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid is CCC1[C@](CC)(C(=O)O)N(Cc2ccccc2C(F)(F)F)C[C@@]1(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R,4R)-2,3-diethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is UPOKCFCNEVGPLB-APFNHRKESA-N. The full InChI is InChI=1S/C23H31F3N2O6/c1-6-16-21(17(29)30,27-19(33)34-20(3,4)5)13-28(22(16,7-2)18(31)32)12-14-10-8-9-11-15(14)23(24,25)26/h8-11,16H,6-7,12-13H2,1-5H3,(H,27,33)(H,29,30)(H,31,32)/t16?,21-,22+/m0/s1.
What are the key properties of (2R,4R)-2,3-diethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid?
(2R,4R)-2,3-diethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 488.50 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2,3-diethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 67741269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).