1-O-benzyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate

C17H23NO5 — CID 54308786

IUPAC1-O-benzyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(CCCO)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO5/c1-22-15(20)17(10-6-12-19)9-5-11-18(17)16(21)23-13-14-7-3-2-4-8-14/h2-4,7-8,19H,5-6,9-13H2,1H3
InChIKeySJKJUPFXBZEWHH-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.10
Rot. Bonds6

About 1-O-benzyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 54308786) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
PubChem CID54308786
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name1-O-benzyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(CCCO)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO5/c1-22-15(20)17(10-6-12-19)9-5-11-18(17)16(21)23-13-14-7-3-2-4-8-14/h2-4,7-8,19H,5-6,9-13H2,1H3
InChIKeySJKJUPFXBZEWHH-UHFFFAOYSA-N
XLogP2.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate (CID 54308786) is 1-O-benzyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate is COC(=O)C1(CCCO)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is SJKJUPFXBZEWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-22-15(20)17(10-6-12-19)9-5-11-18(17)16(21)23-13-14-7-3-2-4-8-14/h2-4,7-8,19H,5-6,9-13H2,1H3.
What are the key properties of 1-O-benzyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 321.37 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 54308786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).