1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate

C18H23NO6 — CID 126495779

IUPAC1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](C(=O)OCC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO6/c1-3-23-16(20)14-10-11-15(17(21)24-4-2)19(14)18(22)25-12-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3/t14-,15+
InChIKeyFVEFYOOMDFKAQO-GASCZTMLSA-N
MW349.38 g/mol
LogP2.28
Rot. Bonds6

About 1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate

1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate (PubChem CID 126495779) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
PubChem CID126495779
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](C(=O)OCC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO6/c1-3-23-16(20)14-10-11-15(17(21)24-4-2)19(14)18(22)25-12-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3/t14-,15+
InChIKeyFVEFYOOMDFKAQO-GASCZTMLSA-N
XLogP2.28
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.28
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

1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994
1-O-benzyl 2-O-ethyl (2S,5S)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193062
1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193064
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 58724388
7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 118353248
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate
CID 141178625
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate
CID 91191519

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate?
The IUPAC name of 1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate (CID 126495779) is 1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate?
The canonical SMILES for 1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate is CCOC(=O)[C@H]1CC[C@@H](C(=O)OCC)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate?
The InChIKey is FVEFYOOMDFKAQO-GASCZTMLSA-N. The full InChI is InChI=1S/C18H23NO6/c1-3-23-16(20)14-10-11-15(17(21)24-4-2)19(14)18(22)25-12-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3/t14-,15+.
What are the key properties of 1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate?
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate has a molecular weight of 349.38 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate is sourced from PubChem (CID 126495779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).