ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate

C16H25NO6 — CID 101213409

IUPACditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H](C=O)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO6/c1-15(2,3)22-13(20)11-8-7-10(9-18)12(19)17(11)14(21)23-16(4,5)6/h9-11H,7-8H2,1-6H3/t10-,11+/m1/s1
InChIKeyXMHGXMOEQCBENZ-MNOVXSKESA-N
MW327.38 g/mol
LogP2.07
Rot. Bonds2

About ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate

ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate (PubChem CID 101213409) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate
PubChem CID101213409
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Nameditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H](C=O)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO6/c1-15(2,3)22-13(20)11-8-7-10(9-18)12(19)17(11)14(21)23-16(4,5)6/h9-11H,7-8H2,1-6H3/t10-,11+/m1/s1
InChIKeyXMHGXMOEQCBENZ-MNOVXSKESA-N
XLogP2.07
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2S,4R)-4-formyl-6-oxopiperidine-1,2-dicarboxylate
CID 11727161
ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516009
ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11067390
2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-1-carboxylic acid
CID 56991730
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 10912226
tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 58451499
ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate
CID 135012871
tert-butyl (3S,5S)-5-formyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 89448958
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786602
ditert-butyl (2R,3S)-4-oxo-3-(trideuteriomethyl)azetidine-1,2-dicarboxylate
CID 10924199
ditert-butyl 4-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 150704119

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate (CID 101213409) is ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@H](C=O)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate?
The InChIKey is XMHGXMOEQCBENZ-MNOVXSKESA-N. The full InChI is InChI=1S/C16H25NO6/c1-15(2,3)22-13(20)11-8-7-10(9-18)12(19)17(11)14(21)23-16(4,5)6/h9-11H,7-8H2,1-6H3/t10-,11+/m1/s1.
What are the key properties of ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate?
ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate is sourced from PubChem (CID 101213409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).