1-O-benzyl 2-O-methyl (2S,5R,6S)-5-(methoxymethoxy)-6-prop-2-enylpiperidine-1,2-dicarboxylate

C20H27NO6 — CID 135009292

IUPAC1-O-benzyl 2-O-methyl (2S,5R,6S)-5-(methoxymethoxy)-6-prop-2-enylpiperidine-1,2-dicarboxylate
SMILESC=CC[C@H]1[C@H](OCOC)CC[C@@H](C(=O)OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO6/c1-4-8-16-18(27-14-24-2)12-11-17(19(22)25-3)21(16)20(23)26-13-15-9-6-5-7-10-15/h4-7,9-10,16-18H,1,8,11-14H2,2-3H3/t16-,17-,18+/m0/s1
InChIKeyIKGOUCJSGWIJMR-OKZBNKHCSA-N
MW377.44 g/mol
LogP2.89
Rot. Bonds8

About 1-O-benzyl 2-O-methyl (2S,5R,6S)-5-(methoxymethoxy)-6-prop-2-enylpiperidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,5R,6S)-5-(methoxymethoxy)-6-prop-2-enylpiperidine-1,2-dicarboxylate (PubChem CID 135009292) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,5R,6S)-5-(methoxymethoxy)-6-prop-2-enylpiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,5R,6S)-5-(methoxymethoxy)-6-prop-2-enylpiperidine-1,2-dicarboxylate
PubChem CID135009292
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name1-O-benzyl 2-O-methyl (2S,5R,6S)-5-(methoxymethoxy)-6-prop-2-enylpiperidine-1,2-dicarboxylate
SMILESC=CC[C@H]1[C@H](OCOC)CC[C@@H](C(=O)OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO6/c1-4-8-16-18(27-14-24-2)12-11-17(19(22)25-3)21(16)20(23)26-13-15-9-6-5-7-10-15/h4-7,9-10,16-18H,1,8,11-14H2,2-3H3/t16-,17-,18+/m0/s1
InChIKeyIKGOUCJSGWIJMR-OKZBNKHCSA-N
XLogP2.89
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-O-benzyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 25192365
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate
CID 11161942
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate
CID 134969955
1-O-benzyl 2-O-methyl (2S,5R)-5-(4-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 25196147
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate
CID 74406087
1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate
CID 67551008
2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate
CID 135013218

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,5R,6S)-5-(methoxymethoxy)-6-prop-2-enylpiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,5R,6S)-5-(methoxymethoxy)-6-prop-2-enylpiperidine-1,2-dicarboxylate (CID 135009292) is 1-O-benzyl 2-O-methyl (2S,5R,6S)-5-(methoxymethoxy)-6-prop-2-enylpiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,5R,6S)-5-(methoxymethoxy)-6-prop-2-enylpiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,5R,6S)-5-(methoxymethoxy)-6-prop-2-enylpiperidine-1,2-dicarboxylate is C=CC[C@H]1[C@H](OCOC)CC[C@@H](C(=O)OC)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,5R,6S)-5-(methoxymethoxy)-6-prop-2-enylpiperidine-1,2-dicarboxylate?
The InChIKey is IKGOUCJSGWIJMR-OKZBNKHCSA-N. The full InChI is InChI=1S/C20H27NO6/c1-4-8-16-18(27-14-24-2)12-11-17(19(22)25-3)21(16)20(23)26-13-15-9-6-5-7-10-15/h4-7,9-10,16-18H,1,8,11-14H2,2-3H3/t16-,17-,18+/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,5R,6S)-5-(methoxymethoxy)-6-prop-2-enylpiperidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,5R,6S)-5-(methoxymethoxy)-6-prop-2-enylpiperidine-1,2-dicarboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,5R,6S)-5-(methoxymethoxy)-6-prop-2-enylpiperidine-1,2-dicarboxylate is sourced from PubChem (CID 135009292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).