1-O-benzyl 5-O-tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidine-1,5-dicarboxylate

C20H26N2O7 — CID 20748905

IUPAC1-O-benzyl 5-O-tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidine-1,5-dicarboxylate
SMILESCCOC(=O)CN1CC(C(=O)OC(C)(C)C)N(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C20H26N2O7/c1-5-27-16(23)12-21-11-15(17(24)29-20(2,3)4)22(18(21)25)19(26)28-13-14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3
InChIKeyPGMSBAQRTUMHPI-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.33
Rot. Bonds6

About 1-O-benzyl 5-O-tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidine-1,5-dicarboxylate

1-O-benzyl 5-O-tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidine-1,5-dicarboxylate (PubChem CID 20748905) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-O-benzyl 5-O-tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 5-O-tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidine-1,5-dicarboxylate
PubChem CID20748905
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Name1-O-benzyl 5-O-tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidine-1,5-dicarboxylate
SMILESCCOC(=O)CN1CC(C(=O)OC(C)(C)C)N(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C20H26N2O7/c1-5-27-16(23)12-21-11-15(17(24)29-20(2,3)4)22(18(21)25)19(26)28-13-14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3
InChIKeyPGMSBAQRTUMHPI-UHFFFAOYSA-N
XLogP2.33
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
CID 172621004
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
1-O-benzyl 5-O-methyl (5S)-3-(2-chloroacetyl)-2-oxoimidazolidine-1,5-dicarboxylate
CID 10594314
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate
CID 134842124
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidine-1,5-dicarboxylate?
The IUPAC name of 1-O-benzyl 5-O-tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidine-1,5-dicarboxylate (CID 20748905) is 1-O-benzyl 5-O-tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 5-O-tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidine-1,5-dicarboxylate?
The canonical SMILES for 1-O-benzyl 5-O-tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidine-1,5-dicarboxylate is CCOC(=O)CN1CC(C(=O)OC(C)(C)C)N(C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of 1-O-benzyl 5-O-tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidine-1,5-dicarboxylate?
The InChIKey is PGMSBAQRTUMHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O7/c1-5-27-16(23)12-21-11-15(17(24)29-20(2,3)4)22(18(21)25)19(26)28-13-14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3.
What are the key properties of 1-O-benzyl 5-O-tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidine-1,5-dicarboxylate?
1-O-benzyl 5-O-tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidine-1,5-dicarboxylate has a molecular weight of 406.44 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidine-1,5-dicarboxylate is sourced from PubChem (CID 20748905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).