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

C22H32N2O6 — CID 10812079

IUPACdiethyl (2R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@](NC(=O)OC(C)(C)C)(C(=O)OCC)CN1Cc1ccccc1
InChIInChI=1S/C22H32N2O6/c1-6-28-18(25)17-13-22(19(26)29-7-2,23-20(27)30-21(3,4)5)15-24(17)14-16-11-9-8-10-12-16/h8-12,17H,6-7,13-15H2,1-5H3,(H,23,27)/t17-,22-/m1/s1
InChIKeyANRZLNGCYSWXND-VGOFRKELSA-N
MW420.51 g/mol
LogP2.65
Rot. Bonds7

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

diethyl (2R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate (PubChem CID 10812079) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is diethyl (2R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate
PubChem CID10812079
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Namediethyl (2R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@](NC(=O)OC(C)(C)C)(C(=O)OCC)CN1Cc1ccccc1
InChIInChI=1S/C22H32N2O6/c1-6-28-18(25)17-13-22(19(26)29-7-2,23-20(27)30-21(3,4)5)15-24(17)14-16-11-9-8-10-12-16/h8-12,17H,6-7,13-15H2,1-5H3,(H,23,27)/t17-,22-/m1/s1
InChIKeyANRZLNGCYSWXND-VGOFRKELSA-N
XLogP2.65
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.65
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

1-Benzyl-APDC
CID 15508178
(S)-hexyl 5-(2-(1-benzylpiperidin-4-yl)ethylamino)-2-(tert-butoxycarbonylamino)-5-oxopentanoate
CID 44550606
ethyl (2S)-4-(benzylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 171349518
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
(2S,4S)-4-amino-1-benzylpyrrolidine-2,4-dicarboxylic acid
CID 21636916
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

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate?
The IUPAC name of diethyl (2R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate (CID 10812079) is diethyl (2R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for diethyl (2R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for diethyl (2R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate is CCOC(=O)[C@H]1C[C@](NC(=O)OC(C)(C)C)(C(=O)OCC)CN1Cc1ccccc1.
What is the InChIKey of diethyl (2R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate?
The InChIKey is ANRZLNGCYSWXND-VGOFRKELSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-6-28-18(25)17-13-22(19(26)29-7-2,23-20(27)30-21(3,4)5)15-24(17)14-16-11-9-8-10-12-16/h8-12,17H,6-7,13-15H2,1-5H3,(H,23,27)/t17-,22-/m1/s1.
What are the key properties of diethyl (2R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate?
diethyl (2R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate has a molecular weight of 420.51 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 10812079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).