1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate

C13H21NO5 — CID 122635413

IUPAC1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](O)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-5-18-11(16)10-9(15)7-6-8-14(10)12(17)19-13(2,3)4/h6-7,9-10,15H,5,8H2,1-4H3/t9-,10-/m0/s1
InChIKeyTWTGHPMTSYZPHW-UWVGGRQHSA-N
MW271.31 g/mol
LogP1.09
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (PubChem CID 122635413) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
PubChem CID122635413
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](O)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-5-18-11(16)10-9(15)7-6-8-14(10)12(17)19-13(2,3)4/h6-7,9-10,15H,5,8H2,1-4H3/t9-,10-/m0/s1
InChIKeyTWTGHPMTSYZPHW-UWVGGRQHSA-N
XLogP1.09
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (CID 122635413) is 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](O)C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The InChIKey is TWTGHPMTSYZPHW-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H21NO5/c1-5-18-11(16)10-9(15)7-6-8-14(10)12(17)19-13(2,3)4/h6-7,9-10,15H,5,8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate has a molecular weight of 271.31 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is sourced from PubChem (CID 122635413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).