ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate

C16H25NO5 — CID 135012871

IUPACditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate
SMILESCC1=CC(=O)N(C(=O)OC(C)(C)C)[C@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25NO5/c1-10-8-11(13(19)21-15(2,3)4)17(12(18)9-10)14(20)22-16(5,6)7/h9,11H,8H2,1-7H3/t11-/m0/s1
InChIKeyDJTHKXRTVCSHNC-NSHDSACASA-N
MW311.38 g/mol
LogP2.81
Rot. Bonds1

About ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate

ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate (PubChem CID 135012871) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate
PubChem CID135012871
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Nameditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate
SMILESCC1=CC(=O)N(C(=O)OC(C)(C)C)[C@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25NO5/c1-10-8-11(13(19)21-15(2,3)4)17(12(18)9-10)14(20)22-16(5,6)7/h9,11H,8H2,1-7H3/t11-/m0/s1
InChIKeyDJTHKXRTVCSHNC-NSHDSACASA-N
XLogP2.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11067390
ditert-butyl 4-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 150704119
ditert-butyl (2R)-4-oxopiperidine-1,2-dicarboxylate
CID 118595373
ditert-butyl (2S,4R)-4-formyl-6-oxopiperidine-1,2-dicarboxylate
CID 11727161
ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate
CID 101213409
ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516009
2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-1-carboxylic acid
CID 56991730
ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate
CID 18967904
tert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate
CID 139059102
tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 58451499
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
ditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate
CID 76804679

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate (CID 135012871) is ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate is CC1=CC(=O)N(C(=O)OC(C)(C)C)[C@H](C(=O)OC(C)(C)C)C1.
What is the InChIKey of ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate?
The InChIKey is DJTHKXRTVCSHNC-NSHDSACASA-N. The full InChI is InChI=1S/C16H25NO5/c1-10-8-11(13(19)21-15(2,3)4)17(12(18)9-10)14(20)22-16(5,6)7/h9,11H,8H2,1-7H3/t11-/m0/s1.
What are the key properties of ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate?
ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate has a molecular weight of 311.38 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate is sourced from PubChem (CID 135012871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).