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

C23H34N2O6 — CID 22369477

IUPACdiethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylethyl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)C1CC(NC(=O)OC(C)(C)C)(C(=O)OCC)CN1CCc1ccccc1
InChIInChI=1S/C23H34N2O6/c1-6-29-19(26)18-15-23(20(27)30-7-2,24-21(28)31-22(3,4)5)16-25(18)14-13-17-11-9-8-10-12-17/h8-12,18H,6-7,13-16H2,1-5H3,(H,24,28)
InChIKeyDEKKHEDPSOCISR-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.69
Rot. Bonds8

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

diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylethyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 22369477) has the molecular formula C23H34N2O6 and a molecular weight of 434.53 g/mol. Its IUPAC name is diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylethyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylethyl)pyrrolidine-2,4-dicarboxylate
PubChem CID22369477
Molecular FormulaC23H34N2O6
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Namediethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylethyl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)C1CC(NC(=O)OC(C)(C)C)(C(=O)OCC)CN1CCc1ccccc1
InChIInChI=1S/C23H34N2O6/c1-6-29-19(26)18-15-23(20(27)30-7-2,24-21(28)31-22(3,4)5)16-25(18)14-13-17-11-9-8-10-12-17/h8-12,18H,6-7,13-16H2,1-5H3,(H,24,28)
InChIKeyDEKKHEDPSOCISR-UHFFFAOYSA-N
XLogP2.69
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.69
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

[(E)-2-phenylethenyl] (2S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 168298616
(2R,4R)-4-Amino-1-phenethyl-pyrrolidine-2,4-dicarboxylic acid
CID 44302930
methyl (2S)-1-[3-(tert-butoxycarbonylamino)-2-oxo-4-phenyl-butanoyl]pyrrolidine-2-carboxylate
CID 461044
(3R,9S)-3-benzyl-9-methoxycarbonyl-3-(prop-2-enoxycarbonylamino)-5-azoniaspiro[4.4]nonan-4-olate
CID 44574779
N-t-butoxycarbonyl-l-phenylalanyl-l-proline methyl ester
CID 11068837
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 (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-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate
CID 70322464
dimethyl N-boc-(s)-phenylalaninyl-(s)-glutamate
CID 25185407
tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-ethoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 44190103
Boc-Dap(Me2)-D-Pro-Aib-Phe-OMe
CID 71584010

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylethyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylethyl)pyrrolidine-2,4-dicarboxylate (CID 22369477) is diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylethyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylethyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylethyl)pyrrolidine-2,4-dicarboxylate is CCOC(=O)C1CC(NC(=O)OC(C)(C)C)(C(=O)OCC)CN1CCc1ccccc1.
What is the InChIKey of diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylethyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is DEKKHEDPSOCISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O6/c1-6-29-19(26)18-15-23(20(27)30-7-2,24-21(28)31-22(3,4)5)16-25(18)14-13-17-11-9-8-10-12-17/h8-12,18H,6-7,13-16H2,1-5H3,(H,24,28).
What are the key properties of diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylethyl)pyrrolidine-2,4-dicarboxylate?
diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylethyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 434.53 g/mol, XLogP of 2.69, 8 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-phenylethyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 22369477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).