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

C34H56N2O6 — CID 22369498

IUPACdiethyl 1-[(4-dodecylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate
SMILESCCCCCCCCCCCCc1ccc(CN2CC(NC(=O)OC(C)(C)C)(C(=O)OCC)CC2C(=O)OCC)cc1
InChIInChI=1S/C34H56N2O6/c1-7-10-11-12-13-14-15-16-17-18-19-27-20-22-28(23-21-27)25-36-26-34(31(38)41-9-3,24-29(36)30(37)40-8-2)35-32(39)42-33(4,5)6/h20-23,29H,7-19,24-26H2,1-6H3,(H,35,39)
InChIKeyUQDHLGLPWYFQQQ-UHFFFAOYSA-N
MW588.83 g/mol
LogP7.11
Rot. Bonds18

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

diethyl 1-[(4-dodecylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate (PubChem CID 22369498) has the molecular formula C34H56N2O6 and a molecular weight of 588.83 g/mol. Its IUPAC name is diethyl 1-[(4-dodecylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[(4-dodecylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate
PubChem CID22369498
Molecular FormulaC34H56N2O6
Molecular Weight588.83 g/mol
Exact Mass588.41
IUPAC Namediethyl 1-[(4-dodecylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate
SMILESCCCCCCCCCCCCc1ccc(CN2CC(NC(=O)OC(C)(C)C)(C(=O)OCC)CC2C(=O)OCC)cc1
InChIInChI=1S/C34H56N2O6/c1-7-10-11-12-13-14-15-16-17-18-19-27-20-22-28(23-21-27)25-36-26-34(31(38)41-9-3,24-29(36)30(37)40-8-2)35-32(39)42-33(4,5)6/h20-23,29H,7-19,24-26H2,1-6H3,(H,35,39)
InChIKeyUQDHLGLPWYFQQQ-UHFFFAOYSA-N
XLogP7.11
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.83
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
4-O-ethyl 2-O-(1-fluorobutyl) (2R,4R,5R)-5-(1-acetamidoethyl)-1-benzyl-5-pentylpyrrolidine-2,4-dicarboxylate
CID 69953816
1-O-tert-butyl 2-O-methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate
CID 70322464
tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-ethoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 44190103
tert-butyl (4S)-4-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 135002155
diethyl (2S,4R)-1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2,4-dicarboxylate
CID 10573933
ethyl (2S,3R,4S)-3-(2-ethoxy-2-oxoethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 101905401
methyl (2R,3S,5R)-5-[(2-methoxy-2-oxoethyl)carbamoyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 177491551
tert-butyl (4R)-4-[(2S,3S)-1-benzyl-3-ethoxycarbonylaziridin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10811222
2-O-tert-butyl 4-O-methyl (2R,4S)-1-[2-(benzylamino)ethyl]-4-methylpyrrolidine-2,4-dicarboxylate
CID 11079339

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[(4-dodecylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate?
The IUPAC name of diethyl 1-[(4-dodecylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate (CID 22369498) is diethyl 1-[(4-dodecylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for diethyl 1-[(4-dodecylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for diethyl 1-[(4-dodecylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate is CCCCCCCCCCCCc1ccc(CN2CC(NC(=O)OC(C)(C)C)(C(=O)OCC)CC2C(=O)OCC)cc1.
What is the InChIKey of diethyl 1-[(4-dodecylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate?
The InChIKey is UQDHLGLPWYFQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N2O6/c1-7-10-11-12-13-14-15-16-17-18-19-27-20-22-28(23-21-27)25-36-26-34(31(38)41-9-3,24-29(36)30(37)40-8-2)35-32(39)42-33(4,5)6/h20-23,29H,7-19,24-26H2,1-6H3,(H,35,39).
What are the key properties of diethyl 1-[(4-dodecylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate?
diethyl 1-[(4-dodecylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate has a molecular weight of 588.83 g/mol, XLogP of 7.11, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[(4-dodecylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 22369498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).