tert-butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-methylpiperidine-1-carboxylate

C17H25NO6 — CID 169138133

IUPACtert-butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC(=C2C(=O)OC(C)(C)OC2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO6/c1-10-9-11(7-8-18(10)15(21)24-16(2,3)4)12-13(19)22-17(5,6)23-14(12)20/h10H,7-9H2,1-6H3/t10-/m0/s1
InChIKeyAYTAPDBUWJLPNO-JTQLQIEISA-N
MW339.39 g/mol
LogP2.54
Rot. Bonds

About tert-butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-methylpiperidine-1-carboxylate

tert-butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-methylpiperidine-1-carboxylate (PubChem CID 169138133) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is tert-butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-methylpiperidine-1-carboxylate
PubChem CID169138133
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Nametert-butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC(=C2C(=O)OC(C)(C)OC2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO6/c1-10-9-11(7-8-18(10)15(21)24-16(2,3)4)12-13(19)22-17(5,6)23-14(12)20/h10H,7-9H2,1-6H3/t10-/m0/s1
InChIKeyAYTAPDBUWJLPNO-JTQLQIEISA-N
XLogP2.54
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;ethane
CID 145075437
tert-butyl (2S,4Z)-4-(2-hydroxyethylidene)-2-methylpiperidine-1-carboxylate
CID 67459081
tert-butyl 4-[2,2-dimethyl-4,6-bis(oxomethylidene)-1,3-dioxan-5-ylidene]piperidine-1-carboxylate
CID 141236453
tert-butyl 4-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate
CID 160752889
tert-butyl (4E)-4-benzylidene-2-methylpiperidine-1-carboxylate
CID 142894877
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 77230933
tert-butyl (5S,9S)-9-methyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 176830182
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485
tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 96602470
tert-butyl 3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 130003184
tert-butyl (2R,5R)-5-(1,1-dimethyl-3-oxofuro[3,4-c]pyridin-4-yl)oxy-2-methylpiperidine-1-carboxylate
CID 118192296

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-methylpiperidine-1-carboxylate (CID 169138133) is tert-butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-methylpiperidine-1-carboxylate is C[C@H]1CC(=C2C(=O)OC(C)(C)OC2=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-methylpiperidine-1-carboxylate?
The InChIKey is AYTAPDBUWJLPNO-JTQLQIEISA-N. The full InChI is InChI=1S/C17H25NO6/c1-10-9-11(7-8-18(10)15(21)24-16(2,3)4)12-13(19)22-17(5,6)23-14(12)20/h10H,7-9H2,1-6H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-methylpiperidine-1-carboxylate?
tert-butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-methylpiperidine-1-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 169138133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).