2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate

C18H25NO5 — CID 66985482

IUPAC2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate
SMILESCOC1CCC(C(=O)OCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-17(21)19-14(10-11-15(19)22-4)16(20)23-12-13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3
InChIKeyBCPUNMKJXAAGNB-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.10
Rot. Bonds4

About 2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate (PubChem CID 66985482) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate
PubChem CID66985482
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate
SMILESCOC1CCC(C(=O)OCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-17(21)19-14(10-11-15(19)22-4)16(20)23-12-13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3
InChIKeyBCPUNMKJXAAGNB-UHFFFAOYSA-N
XLogP3.10
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 11313662
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
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 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate
CID 101396107
2-O-benzyl 1-O-tert-butyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 11759402
2-O-benzyl 1-O-tert-butyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 163224854
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

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate (CID 66985482) is 2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate is COC1CCC(C(=O)OCc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate?
The InChIKey is BCPUNMKJXAAGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-18(2,3)24-17(21)19-14(10-11-15(19)22-4)16(20)23-12-13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3.
What are the key properties of 2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate has a molecular weight of 335.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66985482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).