tert-butyl (2S)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]pyrrolidine-1-carboxylate

C12H21NO5 — CID 167396182

IUPACtert-butyl (2S)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-7-5-6-8(13)9(14)10(15)17-4/h8-9,14H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyHTKHSKLVIQPZSB-DTWKUNHWSA-N
MW259.30 g/mol
LogP0.92
Rot. Bonds2

About tert-butyl (2S)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 167396182) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]pyrrolidine-1-carboxylate
PubChem CID167396182
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nametert-butyl (2S)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-7-5-6-8(13)9(14)10(15)17-4/h8-9,14H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyHTKHSKLVIQPZSB-DTWKUNHWSA-N
XLogP0.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]pyrrolidine-1-carboxylate (CID 167396182) is tert-butyl (2S)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]pyrrolidine-1-carboxylate is COC(=O)[C@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]pyrrolidine-1-carboxylate?
The InChIKey is HTKHSKLVIQPZSB-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-7-5-6-8(13)9(14)10(15)17-4/h8-9,14H,5-7H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 259.30 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167396182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).