1-O-tert-butyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate

C14H20N2O7 — CID 170266486

IUPAC1-O-tert-butyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H20N2O7/c1-14(2,3)22-13(21)15-7-8(17)6-9(15)12(20)23-16-10(18)4-5-11(16)19/h8-9,17H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyRCYWULWEILTJPC-IUCAKERBSA-N
MW328.32 g/mol
LogP-0.04
Rot. Bonds2

About 1-O-tert-butyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 170266486) has the molecular formula C14H20N2O7 and a molecular weight of 328.32 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID170266486
Molecular FormulaC14H20N2O7
Molecular Weight328.32 g/mol
Exact Mass328.13
IUPAC Name1-O-tert-butyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H20N2O7/c1-14(2,3)22-13(21)15-7-8(17)6-9(15)12(20)23-16-10(18)4-5-11(16)19/h8-9,17H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyRCYWULWEILTJPC-IUCAKERBSA-N
XLogP-0.04
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2R)-4-oxopyrrolidine-1,2-dicarboxylate
CID 157459598
1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 157459599
tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 67557534
1-O-tert-butyl 2-O-(2-methylpropanoyl) 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 123668646
sodium;hydride;(4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 173126664
1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 59123157
ditert-butyl (2S)-4-deuterio-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 140839785
1-O-tert-butyl 2-O-hexyl 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 170975970
1-O-tert-butyl 2-O-(4-methylphenyl)sulfonyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 141131112
tert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
CID 68811255
tert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 170263821

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate (CID 170266486) is 1-O-tert-butyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 1-O-tert-butyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is RCYWULWEILTJPC-IUCAKERBSA-N. The full InChI is InChI=1S/C14H20N2O7/c1-14(2,3)22-13(21)15-7-8(17)6-9(15)12(20)23-16-10(18)4-5-11(16)19/h8-9,17H,4-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 328.32 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 170266486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).