tert-butyl (2S)-3-hydroxy-5-oxo-2-propan-2-ylpyrrolidine-1-carboxylate

C12H21NO4 — CID 51342197

IUPACtert-butyl (2S)-3-hydroxy-5-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)[C@H]1C(O)CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-7(2)10-8(14)6-9(15)13(10)11(16)17-12(3,4)5/h7-8,10,14H,6H2,1-5H3/t8?,10-/m0/s1
InChIKeyCTIQWEXQRFSHLG-HTLJXXAVSA-N
MW243.30 g/mol
LogP1.54
Rot. Bonds1

About tert-butyl (2S)-3-hydroxy-5-oxo-2-propan-2-ylpyrrolidine-1-carboxylate

tert-butyl (2S)-3-hydroxy-5-oxo-2-propan-2-ylpyrrolidine-1-carboxylate (PubChem CID 51342197) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl (2S)-3-hydroxy-5-oxo-2-propan-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-3-hydroxy-5-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
PubChem CID51342197
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl (2S)-3-hydroxy-5-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)[C@H]1C(O)CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-7(2)10-8(14)6-9(15)13(10)11(16)17-12(3,4)5/h7-8,10,14H,6H2,1-5H3/t8?,10-/m0/s1
InChIKeyCTIQWEXQRFSHLG-HTLJXXAVSA-N
XLogP1.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-hydroxy-5-oxo-2-propan-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-3-hydroxy-5-oxo-2-propan-2-ylpyrrolidine-1-carboxylate (CID 51342197) is tert-butyl (2S)-3-hydroxy-5-oxo-2-propan-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-3-hydroxy-5-oxo-2-propan-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-3-hydroxy-5-oxo-2-propan-2-ylpyrrolidine-1-carboxylate is CC(C)[C@H]1C(O)CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-hydroxy-5-oxo-2-propan-2-ylpyrrolidine-1-carboxylate?
The InChIKey is CTIQWEXQRFSHLG-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H21NO4/c1-7(2)10-8(14)6-9(15)13(10)11(16)17-12(3,4)5/h7-8,10,14H,6H2,1-5H3/t8?,10-/m0/s1.
What are the key properties of tert-butyl (2S)-3-hydroxy-5-oxo-2-propan-2-ylpyrrolidine-1-carboxylate?
tert-butyl (2S)-3-hydroxy-5-oxo-2-propan-2-ylpyrrolidine-1-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-hydroxy-5-oxo-2-propan-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 51342197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).