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

C22H31IN2O6 — CID 22369524

IUPACdiethyl 1-[(2-iodophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)C1CC(NC(=O)OC(C)(C)C)(C(=O)OCC)CN1Cc1ccccc1I
InChIInChI=1S/C22H31IN2O6/c1-6-29-18(26)17-12-22(19(27)30-7-2,24-20(28)31-21(3,4)5)14-25(17)13-15-10-8-9-11-16(15)23/h8-11,17H,6-7,12-14H2,1-5H3,(H,24,28)
InChIKeyRWFRAIRTKGFJSQ-UHFFFAOYSA-N
MW546.40 g/mol
LogP3.26
Rot. Bonds7

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

diethyl 1-[(2-iodophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate (PubChem CID 22369524) has the molecular formula C22H31IN2O6 and a molecular weight of 546.40 g/mol. Its IUPAC name is diethyl 1-[(2-iodophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[(2-iodophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate
PubChem CID22369524
Molecular FormulaC22H31IN2O6
Molecular Weight546.40 g/mol
Exact Mass546.12
IUPAC Namediethyl 1-[(2-iodophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)C1CC(NC(=O)OC(C)(C)C)(C(=O)OCC)CN1Cc1ccccc1I
InChIInChI=1S/C22H31IN2O6/c1-6-29-18(26)17-12-22(19(27)30-7-2,24-20(28)31-21(3,4)5)14-25(17)13-15-10-8-9-11-16(15)23/h8-11,17H,6-7,12-14H2,1-5H3,(H,24,28)
InChIKeyRWFRAIRTKGFJSQ-UHFFFAOYSA-N
XLogP3.26
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate
CID 21636905
ethyl (5R,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate
CID 21636906
propan-2-yl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate
CID 21636907
propan-2-yl (5R,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate
CID 21636908
Diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylate
CID 22369514
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
(2S,4R)-4-(2,4-Difluoro-benzylamino)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 68862811
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

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[(2-iodophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate?
The IUPAC name of diethyl 1-[(2-iodophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate (CID 22369524) is diethyl 1-[(2-iodophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for diethyl 1-[(2-iodophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for diethyl 1-[(2-iodophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate is CCOC(=O)C1CC(NC(=O)OC(C)(C)C)(C(=O)OCC)CN1Cc1ccccc1I.
What is the InChIKey of diethyl 1-[(2-iodophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate?
The InChIKey is RWFRAIRTKGFJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31IN2O6/c1-6-29-18(26)17-12-22(19(27)30-7-2,24-20(28)31-21(3,4)5)14-25(17)13-15-10-8-9-11-16(15)23/h8-11,17H,6-7,12-14H2,1-5H3,(H,24,28).
What are the key properties of diethyl 1-[(2-iodophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate?
diethyl 1-[(2-iodophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate has a molecular weight of 546.40 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[(2-iodophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 22369524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).