tert-butyl (2S,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C15H23NO6 — CID 102422870

IUPACtert-butyl (2S,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(=O)OC[C@H]1[C@@H](OC(C)=O)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO6/c1-10(17)20-9-12-13(21-11(2)18)7-6-8-16(12)14(19)22-15(3,4)5/h6-7,12-13H,8-9H2,1-5H3/t12-,13-/m0/s1
InChIKeyVFRZVEJQVWTXFO-STQMWFEESA-N
MW313.35 g/mol
LogP1.66
Rot. Bonds3

About tert-butyl (2S,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (2S,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 102422870) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID102422870
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Nametert-butyl (2S,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(=O)OC[C@H]1[C@@H](OC(C)=O)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO6/c1-10(17)20-9-12-13(21-11(2)18)7-6-8-16(12)14(19)22-15(3,4)5/h6-7,12-13H,8-9H2,1-5H3/t12-,13-/m0/s1
InChIKeyVFRZVEJQVWTXFO-STQMWFEESA-N
XLogP1.66
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 102422870) is tert-butyl (2S,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(=O)OC[C@H]1[C@@H](OC(C)=O)C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VFRZVEJQVWTXFO-STQMWFEESA-N. The full InChI is InChI=1S/C15H23NO6/c1-10(17)20-9-12-13(21-11(2)18)7-6-8-16(12)14(19)22-15(3,4)5/h6-7,12-13H,8-9H2,1-5H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2S,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 102422870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).