1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate

C12H21NO6 — CID 118019735

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(O)(CO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO6/c1-11(2,3)19-10(16)13-6-12(17,7-14)5-8(13)9(15)18-4/h8,14,17H,5-7H2,1-4H3/t8-,12?/m0/s1
InChIKeyIJLOAVUOARPNKI-KBPLZSHQSA-N
MW275.30 g/mol
LogP-0.11
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 118019735) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID118019735
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(O)(CO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO6/c1-11(2,3)19-10(16)13-6-12(17,7-14)5-8(13)9(15)18-4/h8,14,17H,5-7H2,1-4H3/t8-,12?/m0/s1
InChIKeyIJLOAVUOARPNKI-KBPLZSHQSA-N
XLogP-0.11
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (CID 118019735) is 1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC(O)(CO)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is IJLOAVUOARPNKI-KBPLZSHQSA-N. The full InChI is InChI=1S/C12H21NO6/c1-11(2,3)19-10(16)13-6-12(17,7-14)5-8(13)9(15)18-4/h8,14,17H,5-7H2,1-4H3/t8-,12?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 275.30 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 118019735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).