tert-butyl (2R,4R)-4-(methoxymethoxy)-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate

C17H29NO4 — CID 15546026

IUPACtert-butyl (2R,4R)-4-(methoxymethoxy)-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate
SMILESC/C=C/C=C/[C@H]1C[C@H](OCOC)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-6-7-8-9-14-12-15(21-13-20-5)10-11-18(14)16(19)22-17(2,3)4/h6-9,14-15H,10-13H2,1-5H3/b7-6+,9-8+/t14-,15+/m0/s1
InChIKeyBEDJSEMMJPSBEN-MKCFPUBGSA-N
MW311.42 g/mol
LogP3.51
Rot. Bonds5

About tert-butyl (2R,4R)-4-(methoxymethoxy)-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate

tert-butyl (2R,4R)-4-(methoxymethoxy)-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate (PubChem CID 15546026) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-(methoxymethoxy)-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-(methoxymethoxy)-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate
PubChem CID15546026
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nametert-butyl (2R,4R)-4-(methoxymethoxy)-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate
SMILESC/C=C/C=C/[C@H]1C[C@H](OCOC)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-6-7-8-9-14-12-15(21-13-20-5)10-11-18(14)16(19)22-17(2,3)4/h6-9,14-15H,10-13H2,1-5H3/b7-6+,9-8+/t14-,15+/m0/s1
InChIKeyBEDJSEMMJPSBEN-MKCFPUBGSA-N
XLogP3.51
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl (2R,4R)-4-(methoxymethoxy)-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpiperidine-1-carboxylate
CID 170939046
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpiperidine-1-carboxylate
CID 174195504
tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-hydroxyprop-1-enyl]piperidine-1-carboxylate
CID 11111484
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(methoxymethoxy)pyrrolidine-1,2-dicarboxylate
CID 169081771
tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate
CID 124652560
tert-butyl (2R)-2-methoxyazetidine-1-carboxylate
CID 174358225
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
tert-butyl 2-(2-methylpropyl)azetidine-1-carboxylate
CID 143769589
(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 155921104
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-(methoxymethoxy)-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-(methoxymethoxy)-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate (CID 15546026) is tert-butyl (2R,4R)-4-(methoxymethoxy)-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-(methoxymethoxy)-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-(methoxymethoxy)-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate is C/C=C/C=C/[C@H]1C[C@H](OCOC)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-4-(methoxymethoxy)-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate?
The InChIKey is BEDJSEMMJPSBEN-MKCFPUBGSA-N. The full InChI is InChI=1S/C17H29NO4/c1-6-7-8-9-14-12-15(21-13-20-5)10-11-18(14)16(19)22-17(2,3)4/h6-9,14-15H,10-13H2,1-5H3/b7-6+,9-8+/t14-,15+/m0/s1.
What are the key properties of tert-butyl (2R,4R)-4-(methoxymethoxy)-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate?
tert-butyl (2R,4R)-4-(methoxymethoxy)-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate has a molecular weight of 311.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-(methoxymethoxy)-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate is sourced from PubChem (CID 15546026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).