1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidine-1,2-dicarboxylate

C15H25NO6 — CID 11109845

IUPAC1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](C(C)(C)O)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO6/c1-7-21-12(18)10-8-9(15(5,6)20)11(17)16(10)13(19)22-14(2,3)4/h9-10,20H,7-8H2,1-6H3/t9-,10+/m1/s1
InChIKeyMKQNKDGYPZZVNZ-ZJUUUORDSA-N
MW315.37 g/mol
LogP1.47
Rot. Bonds3

About 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 11109845) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID11109845
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](C(C)(C)O)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO6/c1-7-21-12(18)10-8-9(15(5,6)20)11(17)16(10)13(19)22-14(2,3)4/h9-10,20H,7-8H2,1-6H3/t9-,10+/m1/s1
InChIKeyMKQNKDGYPZZVNZ-ZJUUUORDSA-N
XLogP1.47
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidine-1,2-dicarboxylate (CID 11109845) is 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1C[C@@H](C(C)(C)O)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is MKQNKDGYPZZVNZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H25NO6/c1-7-21-12(18)10-8-9(15(5,6)20)11(17)16(10)13(19)22-14(2,3)4/h9-10,20H,7-8H2,1-6H3/t9-,10+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 315.37 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11109845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).