1-O-benzyl 2-O-tert-butyl (2R)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate

C20H29NO5 — CID 20598817

IUPAC1-O-benzyl 2-O-tert-butyl (2R)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@]1(CCCO)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H29NO5/c1-19(2,3)26-17(23)20(12-8-14-22)11-7-13-21(20)18(24)25-15-16-9-5-4-6-10-16/h4-6,9-10,22H,7-8,11-15H2,1-3H3/t20-/m1/s1
InChIKeyHIRJUUYBVGGUBL-HXUWFJFHSA-N
MW363.45 g/mol
LogP3.27
Rot. Bonds6

About 1-O-benzyl 2-O-tert-butyl (2R)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-tert-butyl (2R)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 20598817) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl (2R)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-tert-butyl (2R)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
PubChem CID20598817
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name1-O-benzyl 2-O-tert-butyl (2R)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@]1(CCCO)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H29NO5/c1-19(2,3)26-17(23)20(12-8-14-22)11-7-13-21(20)18(24)25-15-16-9-5-4-6-10-16/h4-6,9-10,22H,7-8,11-15H2,1-3H3/t20-/m1/s1
InChIKeyHIRJUUYBVGGUBL-HXUWFJFHSA-N
XLogP3.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.27
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-tert-butyl (2R)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-tert-butyl (2R)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate (CID 20598817) is 1-O-benzyl 2-O-tert-butyl (2R)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-tert-butyl (2R)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-tert-butyl (2R)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@]1(CCCO)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-tert-butyl (2R)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is HIRJUUYBVGGUBL-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H29NO5/c1-19(2,3)26-17(23)20(12-8-14-22)11-7-13-21(20)18(24)25-15-16-9-5-4-6-10-16/h4-6,9-10,22H,7-8,11-15H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-O-benzyl 2-O-tert-butyl (2R)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-tert-butyl (2R)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 363.45 g/mol, XLogP of 3.27, 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-tert-butyl (2R)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 20598817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).