methyl (2S,3R,6R)-2-[3-(methoxymethoxy)propyl]-3-methyl-6-pent-4-enylpiperidine-1-carboxylate

C18H33NO4 — CID 10426602

IUPACmethyl (2S,3R,6R)-2-[3-(methoxymethoxy)propyl]-3-methyl-6-pent-4-enylpiperidine-1-carboxylate
SMILESC=CCCC[C@@H]1CC[C@@H](C)[C@H](CCCOCOC)N1C(=O)OC
InChIInChI=1S/C18H33NO4/c1-5-6-7-9-16-12-11-15(2)17(19(16)18(20)22-4)10-8-13-23-14-21-3/h5,15-17H,1,6-14H2,2-4H3/t15-,16-,17+/m1/s1
InChIKeyUUSFPZYJYOKKND-ZACQAIPSSA-N
MW327.47 g/mol
LogP3.98
Rot. Bonds10

About methyl (2S,3R,6R)-2-[3-(methoxymethoxy)propyl]-3-methyl-6-pent-4-enylpiperidine-1-carboxylate

methyl (2S,3R,6R)-2-[3-(methoxymethoxy)propyl]-3-methyl-6-pent-4-enylpiperidine-1-carboxylate (PubChem CID 10426602) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is methyl (2S,3R,6R)-2-[3-(methoxymethoxy)propyl]-3-methyl-6-pent-4-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,6R)-2-[3-(methoxymethoxy)propyl]-3-methyl-6-pent-4-enylpiperidine-1-carboxylate
PubChem CID10426602
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Namemethyl (2S,3R,6R)-2-[3-(methoxymethoxy)propyl]-3-methyl-6-pent-4-enylpiperidine-1-carboxylate
SMILESC=CCCC[C@@H]1CC[C@@H](C)[C@H](CCCOCOC)N1C(=O)OC
InChIInChI=1S/C18H33NO4/c1-5-6-7-9-16-12-11-15(2)17(19(16)18(20)22-4)10-8-13-23-14-21-3/h5,15-17H,1,6-14H2,2-4H3/t15-,16-,17+/m1/s1
InChIKeyUUSFPZYJYOKKND-ZACQAIPSSA-N
XLogP3.98
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3R,6R)-6-[(2E)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate
CID 10619857
methyl (2S,6S)-2-(hydroxymethyl)-6-[2-(methoxymethoxy)ethyl]piperidine-1-carboxylate
CID 10422764
6-(methoxymethoxy)hex-1-ene
CID 14631669
1-[(2R,3R,5R)-5-[3-(methoxymethoxy)propyl]-3-methyloxolan-2-yl]ethanone
CID 10988064
1-(methoxymethoxy)oct-7-en-2-one
CID 101480489
1-pent-4-enyl-4-[2-[4-[3-[3-[4-[2-(4-pent-4-enylcyclohexyl)ethyl]cyclohexyl]propoxy]propyl]cyclohexyl]ethyl]cyclohexane
CID 57103728
dimethyl (2S,5S)-5-propylpyrrolidine-1,2-dicarboxylate
CID 14523837
5-(pent-4-enoxymethoxy)pent-1-ene
CID 102227605
methyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 11062814
tert-butyl (2S,3S,6S)-6-ethenyl-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate
CID 72544080
methyl (2R,6S)-2-(2-methoxy-2-oxoethyl)-6-pentylpiperidine-1-carboxylate
CID 101061873
tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate
CID 10971296

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,6R)-2-[3-(methoxymethoxy)propyl]-3-methyl-6-pent-4-enylpiperidine-1-carboxylate?
The IUPAC name of methyl (2S,3R,6R)-2-[3-(methoxymethoxy)propyl]-3-methyl-6-pent-4-enylpiperidine-1-carboxylate (CID 10426602) is methyl (2S,3R,6R)-2-[3-(methoxymethoxy)propyl]-3-methyl-6-pent-4-enylpiperidine-1-carboxylate.
What is the SMILES notation for methyl (2S,3R,6R)-2-[3-(methoxymethoxy)propyl]-3-methyl-6-pent-4-enylpiperidine-1-carboxylate?
The canonical SMILES for methyl (2S,3R,6R)-2-[3-(methoxymethoxy)propyl]-3-methyl-6-pent-4-enylpiperidine-1-carboxylate is C=CCCC[C@@H]1CC[C@@H](C)[C@H](CCCOCOC)N1C(=O)OC.
What is the InChIKey of methyl (2S,3R,6R)-2-[3-(methoxymethoxy)propyl]-3-methyl-6-pent-4-enylpiperidine-1-carboxylate?
The InChIKey is UUSFPZYJYOKKND-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H33NO4/c1-5-6-7-9-16-12-11-15(2)17(19(16)18(20)22-4)10-8-13-23-14-21-3/h5,15-17H,1,6-14H2,2-4H3/t15-,16-,17+/m1/s1.
What are the key properties of methyl (2S,3R,6R)-2-[3-(methoxymethoxy)propyl]-3-methyl-6-pent-4-enylpiperidine-1-carboxylate?
methyl (2S,3R,6R)-2-[3-(methoxymethoxy)propyl]-3-methyl-6-pent-4-enylpiperidine-1-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,6R)-2-[3-(methoxymethoxy)propyl]-3-methyl-6-pent-4-enylpiperidine-1-carboxylate is sourced from PubChem (CID 10426602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).