1-O-tert-butyl 3-O-methyl (3R,4S,5S)-5-hydroxy-4-[3-(methoxymethoxy)phenyl]piperidine-1,3-dicarboxylate

C20H29NO7 — CID 59375299

IUPAC1-O-tert-butyl 3-O-methyl (3R,4S,5S)-5-hydroxy-4-[3-(methoxymethoxy)phenyl]piperidine-1,3-dicarboxylate
SMILESCOCOc1cccc([C@H]2[C@H](O)CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)OC)c1
InChIInChI=1S/C20H29NO7/c1-20(2,3)28-19(24)21-10-15(18(23)26-5)17(16(22)11-21)13-7-6-8-14(9-13)27-12-25-4/h6-9,15-17,22H,10-12H2,1-5H3/t15-,16+,17+/m0/s1
InChIKeyCIJNGNKOPBYYMR-GVDBMIGSSA-N
MW395.45 g/mol
LogP2.15
Rot. Bonds5

About 1-O-tert-butyl 3-O-methyl (3R,4S,5S)-5-hydroxy-4-[3-(methoxymethoxy)phenyl]piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,4S,5S)-5-hydroxy-4-[3-(methoxymethoxy)phenyl]piperidine-1,3-dicarboxylate (PubChem CID 59375299) has the molecular formula C20H29NO7 and a molecular weight of 395.45 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,4S,5S)-5-hydroxy-4-[3-(methoxymethoxy)phenyl]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,4S,5S)-5-hydroxy-4-[3-(methoxymethoxy)phenyl]piperidine-1,3-dicarboxylate
PubChem CID59375299
Molecular FormulaC20H29NO7
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,4S,5S)-5-hydroxy-4-[3-(methoxymethoxy)phenyl]piperidine-1,3-dicarboxylate
SMILESCOCOc1cccc([C@H]2[C@H](O)CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)OC)c1
InChIInChI=1S/C20H29NO7/c1-20(2,3)28-19(24)21-10-15(18(23)26-5)17(16(22)11-21)13-7-6-8-14(9-13)27-12-25-4/h6-9,15-17,22H,10-12H2,1-5H3/t15-,16+,17+/m0/s1
InChIKeyCIJNGNKOPBYYMR-GVDBMIGSSA-N
XLogP2.15
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 3-O-methyl (3R,4S)-4-[3-(4-fluorophenyl)phenyl]-5-hydroxypiperidine-1,3-dicarboxylate
CID 143288822
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl (3S,4S,5R)-3-hydroxy-4-(3-phenylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate
CID 70323544
tert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate
CID 59686353
tert-butyl 3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 177022191
tert-butyl 3-[(3-methoxyphenyl)methylamino]azetidine-1-carboxylate
CID 63303226
1-O-tert-butyl 3-O-methyl 4-[4-methoxy-3-(3-phenoxypropoxy)phenyl]pyrrolidine-1,3-dicarboxylate
CID 22915256
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
1-O-tert-butyl 3-O-methyl (3S)-4-pyridin-4-ylpyrrolidine-1,3-dicarboxylate
CID 177024123
1-O-tert-butyl 5-O-methyl 4-[3-(methoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58005941
1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate
CID 98006704

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,4S,5S)-5-hydroxy-4-[3-(methoxymethoxy)phenyl]piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,4S,5S)-5-hydroxy-4-[3-(methoxymethoxy)phenyl]piperidine-1,3-dicarboxylate (CID 59375299) is 1-O-tert-butyl 3-O-methyl (3R,4S,5S)-5-hydroxy-4-[3-(methoxymethoxy)phenyl]piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,4S,5S)-5-hydroxy-4-[3-(methoxymethoxy)phenyl]piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,4S,5S)-5-hydroxy-4-[3-(methoxymethoxy)phenyl]piperidine-1,3-dicarboxylate is COCOc1cccc([C@H]2[C@H](O)CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)OC)c1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,4S,5S)-5-hydroxy-4-[3-(methoxymethoxy)phenyl]piperidine-1,3-dicarboxylate?
The InChIKey is CIJNGNKOPBYYMR-GVDBMIGSSA-N. The full InChI is InChI=1S/C20H29NO7/c1-20(2,3)28-19(24)21-10-15(18(23)26-5)17(16(22)11-21)13-7-6-8-14(9-13)27-12-25-4/h6-9,15-17,22H,10-12H2,1-5H3/t15-,16+,17+/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,4S,5S)-5-hydroxy-4-[3-(methoxymethoxy)phenyl]piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,4S,5S)-5-hydroxy-4-[3-(methoxymethoxy)phenyl]piperidine-1,3-dicarboxylate has a molecular weight of 395.45 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,4S,5S)-5-hydroxy-4-[3-(methoxymethoxy)phenyl]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 59375299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).