diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylate

C23H31F3N2O6 — CID 22369514

IUPACdiethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)C1CC(NC(=O)OC(C)(C)C)(C(=O)OCC)CN1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C23H31F3N2O6/c1-6-32-18(29)17-12-22(19(30)33-7-2,27-20(31)34-21(3,4)5)14-28(17)13-15-10-8-9-11-16(15)23(24,25)26/h8-11,17H,6-7,12-14H2,1-5H3,(H,27,31)
InChIKeyOIWXRORWDQKVSB-UHFFFAOYSA-N
MW488.50 g/mol
LogP3.67
Rot. Bonds7

About diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylate

diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylate (PubChem CID 22369514) has the molecular formula C23H31F3N2O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylate
PubChem CID22369514
Molecular FormulaC23H31F3N2O6
Molecular Weight488.50 g/mol
Exact Mass488.21
IUPAC Namediethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)C1CC(NC(=O)OC(C)(C)C)(C(=O)OCC)CN1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C23H31F3N2O6/c1-6-32-18(29)17-12-22(19(30)33-7-2,27-20(31)34-21(3,4)5)14-28(17)13-15-10-8-9-11-16(15)23(24,25)26/h8-11,17H,6-7,12-14H2,1-5H3,(H,27,31)
InChIKeyOIWXRORWDQKVSB-UHFFFAOYSA-N
XLogP3.67
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

4-Amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid
CID 22369510
1-O-tert-butyl 2-O-methyl 4-[(4-fluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate
CID 53408287
1-O-tert-butyl 2-O-methyl (2S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate
CID 57727671
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate
CID 58253478
1-O-tert-butyl 2-O-methyl 4-[(2,4-difluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate
CID 67547401
(2R,4R)-2,3-diethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid
CID 67741269
(2R,4R)-4-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid
CID 67741287
(2S,4R)-4-(2,4-Difluoro-benzylamino)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 68862811
4-O-ethyl 2-O-(1-fluorobutyl) (2R,4R,5R)-5-(1-acetamidoethyl)-1-benzyl-5-pentylpyrrolidine-2,4-dicarboxylate
CID 69953816
2-O-(1-fluorobutyl) 4-O-methyl (2R,4R,5R)-5-(acetamidomethyl)-1-benzylpyrrolidine-2,4-dicarboxylate
CID 69954931
1-O-tert-butyl 2-O-methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate
CID 70322464
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]pyrrolidine-1,2-dicarboxylate
CID 163270811

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylate?
The IUPAC name of diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylate (CID 22369514) is diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylate is CCOC(=O)C1CC(NC(=O)OC(C)(C)C)(C(=O)OCC)CN1Cc1ccccc1C(F)(F)F.
What is the InChIKey of diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylate?
The InChIKey is OIWXRORWDQKVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2O6/c1-6-32-18(29)17-12-22(19(30)33-7-2,27-20(31)34-21(3,4)5)14-28(17)13-15-10-8-9-11-16(15)23(24,25)26/h8-11,17H,6-7,12-14H2,1-5H3,(H,27,31).
What are the key properties of diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylate?
diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylate has a molecular weight of 488.50 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 22369514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).