2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate

C25H29NO6 — CID 134230843

IUPAC2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)OCc2ccccc2)CCC1C(=O)OCc1ccccc1
InChIInChI=1S/C25H29NO6/c1-25(2,3)32-24(29)26-20(22(27)30-16-18-10-6-4-7-11-18)14-15-21(26)23(28)31-17-19-12-8-5-9-13-19/h4-13,20-21H,14-17H2,1-3H3
InChIKeyGFMYVZXJFSUVGI-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.24
Rot. Bonds6

About 2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate

2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate (PubChem CID 134230843) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate.

Molecular Properties

Compound Name2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
PubChem CID134230843
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)OCc2ccccc2)CCC1C(=O)OCc1ccccc1
InChIInChI=1S/C25H29NO6/c1-25(2,3)32-24(29)26-20(22(27)30-16-18-10-6-4-7-11-18)14-15-21(26)23(28)31-17-19-12-8-5-9-13-19/h4-13,20-21H,14-17H2,1-3H3
InChIKeyGFMYVZXJFSUVGI-UHFFFAOYSA-N
XLogP4.24
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 11313662
2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate
CID 66985482
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
2-O-benzyl 1-O-tert-butyl 3,4-dihydro-2H-pyridine-1,2-dicarboxylate
CID 141152597
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
2-O-benzyl 1-O-tert-butyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 11759402
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
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-hydroxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 146617309

Frequently Asked Questions

What is the IUPAC name of 2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate?
The IUPAC name of 2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate (CID 134230843) is 2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate.
What is the SMILES notation for 2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate?
The canonical SMILES for 2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate is CC(C)(C)OC(=O)N1C(C(=O)OCc2ccccc2)CCC1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate?
The InChIKey is GFMYVZXJFSUVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c1-25(2,3)32-24(29)26-20(22(27)30-16-18-10-6-4-7-11-18)14-15-21(26)23(28)31-17-19-12-8-5-9-13-19/h4-13,20-21H,14-17H2,1-3H3.
What are the key properties of 2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate?
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate has a molecular weight of 439.51 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate is sourced from PubChem (CID 134230843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).