tert-butyl (2S,3S,6S)-6-ethenyl-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate

C15H27NO4 — CID 72544080

IUPACtert-butyl (2S,3S,6S)-6-ethenyl-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate
SMILESC=C[C@@H]1CC[C@H](OCOC)[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-7-12-8-9-13(19-10-18-6)11(2)16(12)14(17)20-15(3,4)5/h7,11-13H,1,8-10H2,2-6H3/t11-,12+,13-/m0/s1
InChIKeyRDKJZVILMKVQTA-XQQFMLRXSA-N
MW285.38 g/mol
LogP2.95
Rot. Bonds4

About tert-butyl (2S,3S,6S)-6-ethenyl-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate

tert-butyl (2S,3S,6S)-6-ethenyl-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate (PubChem CID 72544080) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is tert-butyl (2S,3S,6S)-6-ethenyl-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,6S)-6-ethenyl-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate
PubChem CID72544080
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Nametert-butyl (2S,3S,6S)-6-ethenyl-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate
SMILESC=C[C@@H]1CC[C@H](OCOC)[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-7-12-8-9-13(19-10-18-6)11(2)16(12)14(17)20-15(3,4)5/h7,11-13H,1,8-10H2,2-6H3/t11-,12+,13-/m0/s1
InChIKeyRDKJZVILMKVQTA-XQQFMLRXSA-N
XLogP2.95
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.95
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,3R,4aS,5S,8aR)-5-(hydroxymethyl)-3-(methoxymethoxy)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
CID 164667854
2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate
CID 129090457
methyl (2R,3R,6R)-6-[(2E)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate
CID 10619857
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
tert-butyl (3S,4R)-4-formyl-3-(methoxymethoxy)piperidine-1-carboxylate
CID 86657808
tert-butyl (5S)-2-formyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-1-carboxylate
CID 155280476
1-O-tert-butyl 2-O-methyl (2S,6R)-6-prop-2-enylpiperidine-1,2-dicarboxylate
CID 67092681
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl (2S,5R)-2-(hydroxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 67093055
tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethoxy)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
CID 11352172
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-acetyloxy-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 91459128
tert-butyl (3S,5R)-3-(methoxymethoxy)-5-(prop-2-enoxymethyl)piperidine-1-carboxylate
CID 177330558

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,6S)-6-ethenyl-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,6S)-6-ethenyl-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate (CID 72544080) is tert-butyl (2S,3S,6S)-6-ethenyl-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,6S)-6-ethenyl-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,6S)-6-ethenyl-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate is C=C[C@@H]1CC[C@H](OCOC)[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,6S)-6-ethenyl-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate?
The InChIKey is RDKJZVILMKVQTA-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H27NO4/c1-7-12-8-9-13(19-10-18-6)11(2)16(12)14(17)20-15(3,4)5/h7,11-13H,1,8-10H2,2-6H3/t11-,12+,13-/m0/s1.
What are the key properties of tert-butyl (2S,3S,6S)-6-ethenyl-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate?
tert-butyl (2S,3S,6S)-6-ethenyl-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate has a molecular weight of 285.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,6S)-6-ethenyl-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 72544080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).