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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Related Compounds

CID 10357383
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CID 10879283
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CID 11208287
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CID 11448889
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CID 11953312
CID 11953312
CID 134837360
CID 134837360
CID 134859693
CID 134859693
CID 134859983
CID 134859983
CID 134864365
CID 134864365
CID 134884853
CID 134884853
CID 135036889
CID 135036889
CID 135036905
CID 135036905

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).