1-O-tert-butyl 2-O-ethyl (2S)-4-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate

C14H23NO4 — CID 54234952

IUPAC1-O-tert-butyl 2-O-ethyl (2S)-4-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(C)=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-6-18-12(16)11-9-10(2)7-8-15(11)13(17)19-14(3,4)5/h7,11H,6,8-9H2,1-5H3/t11-/m0/s1
InChIKeyQLWNUCYFILNKCF-NSHDSACASA-N
MW269.34 g/mol
LogP2.51
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl (2S)-4-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S)-4-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (PubChem CID 54234952) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S)-4-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S)-4-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
PubChem CID54234952
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S)-4-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(C)=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-6-18-12(16)11-9-10(2)7-8-15(11)13(17)19-14(3,4)5/h7,11H,6,8-9H2,1-5H3/t11-/m0/s1
InChIKeyQLWNUCYFILNKCF-NSHDSACASA-N
XLogP2.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-ethyl (2S)-4-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-methyl-5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 155935454
1-Tert-butyl 2-methyl 2,3-dihydropyridine-1,2(6H)-dicarboxylate
CID 10999160
(S)-1-(tert-Butoxycarbonyl)-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid
CID 22885597
1-(tert-Butyl) 2-methyl (S,E)-4-ethylidenepyrrolidine-1,2-dicarboxylate
CID 58432499
(S)-1-tert-butyl 2-methyl 4-ethylidenepyrrolidine-1,2-dicarboxylate
CID 67386995
1-O-tert-butyl 2-O-methyl 5-fluoro-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 11572452
1-O-tert-butyl 2-O-methyl (2S)-5-(2-fluoroethyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
CID 58932163
ethyl (E,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluorohept-5-enoate
CID 89934035
tert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134859693
Triethyl 4-methyl-2,5-dihydropyridine-1,6,6-tricarboxylate
CID 134925890
ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate
CID 135012871
1-O-tert-butyl 2-O-methyl (2S)-4,5-dimethyl-2,3-dihydropyrrole-1,2-dicarboxylate
CID 135055593

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-4-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-4-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (CID 54234952) is 1-O-tert-butyl 2-O-ethyl (2S)-4-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S)-4-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S)-4-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is CCOC(=O)[C@@H]1CC(C)=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S)-4-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The InChIKey is QLWNUCYFILNKCF-NSHDSACASA-N. The full InChI is InChI=1S/C14H23NO4/c1-6-18-12(16)11-9-10(2)7-8-15(11)13(17)19-14(3,4)5/h7,11H,6,8-9H2,1-5H3/t11-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S)-4-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S)-4-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S)-4-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is sourced from PubChem (CID 54234952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).