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

C15H23NO6 — CID 134837360

IUPAC1-O-tert-butyl 2-O-ethyl (2R,3R)-3-acetyloxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](OC(C)=O)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO6/c1-6-20-13(18)12-11(21-10(2)17)8-7-9-16(12)14(19)22-15(3,4)5/h7-8,11-12H,6,9H2,1-5H3/t11-,12-/m1/s1
InChIKeyQNSITPBWXAVJHW-VXGBXAGGSA-N
MW313.35 g/mol
LogP1.66
Rot. Bonds3

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

1-O-tert-butyl 2-O-ethyl (2R,3R)-3-acetyloxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (PubChem CID 134837360) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-acetyloxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2R,3R)-3-acetyloxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
PubChem CID134837360
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Name1-O-tert-butyl 2-O-ethyl (2R,3R)-3-acetyloxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](OC(C)=O)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO6/c1-6-20-13(18)12-11(21-10(2)17)8-7-9-16(12)14(19)22-15(3,4)5/h7-8,11-12H,6,9H2,1-5H3/t11-,12-/m1/s1
InChIKeyQNSITPBWXAVJHW-VXGBXAGGSA-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'}

Analyze 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-acetyloxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate with MolForge

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Related Compounds

1-Tert-butyl 2-methyl 2,3-dihydropyridine-1,2(6H)-dicarboxylate
CID 10999160
1-(tert-Butyl) 2-ethyl (2S,3S)-3-hydroxy-3,6-dihydropyridine-1,2(2H)-dicarboxylate
CID 122635413
tert-butyl 3-acetyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 10879283
[(2R,3R)-1-acetyl-2-[(1S)-1-acetyloxyprop-2-enyl]-3,6-dihydro-2H-pyridin-3-yl] acetate
CID 11208287
Ethyl (e)-3-acetoxy-2-t-butoxycarbonylamino-4-hexenoate
CID 129710167
Ethyl (e)-3-acetoxy-2-t-butoxycarbonylamino-4-octenoate
CID 129710203
Ethyl (e)-3-acetoxy-2-t-butoxycarbonylamino-4-heptenoate
CID 129710250
1-O-tert-butyl 2-O-ethyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 135067324
1-(tert-Butyl) 2-methyl (S)-3,6-dihydropyridine-1,2(2H)-dicarboxylate
CID 11736616
1-O-tert-butyl 2-O-methyl (2R)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 11746775
1-O-tert-butyl 2-O-prop-2-enyl (2S)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 68044272
1-O-tert-butyl 2-O-ethyl (2R,3S)-3-hydroxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 118146656

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-acetyloxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-acetyloxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (CID 134837360) is 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-acetyloxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-acetyloxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-acetyloxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is CCOC(=O)[C@H]1[C@H](OC(C)=O)C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-acetyloxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The InChIKey is QNSITPBWXAVJHW-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H23NO6/c1-6-20-13(18)12-11(21-10(2)17)8-7-9-16(12)14(19)22-15(3,4)5/h7-8,11-12H,6,9H2,1-5H3/t11-,12-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-acetyloxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2R,3R)-3-acetyloxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate 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 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-acetyloxy-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is sourced from PubChem (CID 134837360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).