bis(1-O-benzyl 3-O-methyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate);1-O-benzyl 3-O-methyl (3S,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5R)-5-methoxypiperidine-1,3-dicarboxylate

C61H78N4O20 — CID 158493517

IUPACbis(1-O-benzyl 3-O-methyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate);1-O-benzyl 3-O-methyl (3S,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5R)-5-methoxypiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN(C(=O)OCc2ccccc2)C1.COC(=O)[C@@H]1C[C@@H](O)CN(C(=O)OCc2ccccc2)C1.COC(=O)[C@@H]1C[C@@H](OC)CN(C(=O)OCc2ccccc2)C1.COC(=O)[C@H]1C[C@H](O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO5.3C15H19NO5/c1-20-14-8-13(15(18)21-2)9-17(10-14)16(19)22-11-12-6-4-3-5-7-12;3*1-20-14(18)12-7-13(17)9-16(8-12)15(19)21-10-11-5-3-2-4-6-11/h3-7,13-14H,8-11H2,1-2H3;3*2-6,12-13,17H,7-10H2,1H3/t13-,14-;3*12-,13-/m1110/s1
InChIKeyHIZKLFHZNMTWAT-MDINFVGOSA-N
MW1187.30 g/mol
LogP5.37
Rot. Bonds13

About bis(1-O-benzyl 3-O-methyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate);1-O-benzyl 3-O-methyl (3S,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5R)-5-methoxypiperidine-1,3-dicarboxylate

bis(1-O-benzyl 3-O-methyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate);1-O-benzyl 3-O-methyl (3S,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5R)-5-methoxypiperidine-1,3-dicarboxylate (PubChem CID 158493517) has the molecular formula C61H78N4O20 and a molecular weight of 1187.30 g/mol. Its IUPAC name is bis(1-O-benzyl 3-O-methyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate);1-O-benzyl 3-O-methyl (3S,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5R)-5-methoxypiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(1-O-benzyl 3-O-methyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate);1-O-benzyl 3-O-methyl (3S,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5R)-5-methoxypiperidine-1,3-dicarboxylate
PubChem CID158493517
Molecular FormulaC61H78N4O20
Molecular Weight1187.30 g/mol
Exact Mass1186.52
IUPAC Namebis(1-O-benzyl 3-O-methyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate);1-O-benzyl 3-O-methyl (3S,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5R)-5-methoxypiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN(C(=O)OCc2ccccc2)C1.COC(=O)[C@@H]1C[C@@H](O)CN(C(=O)OCc2ccccc2)C1.COC(=O)[C@@H]1C[C@@H](OC)CN(C(=O)OCc2ccccc2)C1.COC(=O)[C@H]1C[C@H](O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO5.3C15H19NO5/c1-20-14-8-13(15(18)21-2)9-17(10-14)16(19)22-11-12-6-4-3-5-7-12;3*1-20-14(18)12-7-13(17)9-16(8-12)15(19)21-10-11-5-3-2-4-6-11/h3-7,13-14H,8-11H2,1-2H3;3*2-6,12-13,17H,7-10H2,1H3/t13-,14-;3*12-,13-/m1110/s1
InChIKeyHIZKLFHZNMTWAT-MDINFVGOSA-N
XLogP5.37
TPSA293.28 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.30
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze bis(1-O-benzyl 3-O-methyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate);1-O-benzyl 3-O-methyl (3S,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5R)-5-methoxypiperidine-1,3-dicarboxylate with MolForge

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Related Compounds

(3R,5S)-5-methoxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 58284767
1-O-benzyl 3-O-ethyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate
CID 86318907
1-O-benzyl 3-O-ethyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate
CID 86318908
(3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 124650170
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 76773278
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 130892793
1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate
CID 99770766
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975

Frequently Asked Questions

What is the IUPAC name of bis(1-O-benzyl 3-O-methyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate);1-O-benzyl 3-O-methyl (3S,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5R)-5-methoxypiperidine-1,3-dicarboxylate?
The IUPAC name of bis(1-O-benzyl 3-O-methyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate);1-O-benzyl 3-O-methyl (3S,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5R)-5-methoxypiperidine-1,3-dicarboxylate (CID 158493517) is bis(1-O-benzyl 3-O-methyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate);1-O-benzyl 3-O-methyl (3S,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5R)-5-methoxypiperidine-1,3-dicarboxylate.
What is the SMILES notation for bis(1-O-benzyl 3-O-methyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate);1-O-benzyl 3-O-methyl (3S,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5R)-5-methoxypiperidine-1,3-dicarboxylate?
The canonical SMILES for bis(1-O-benzyl 3-O-methyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate);1-O-benzyl 3-O-methyl (3S,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5R)-5-methoxypiperidine-1,3-dicarboxylate is COC(=O)[C@@H]1C[C@@H](O)CN(C(=O)OCc2ccccc2)C1.COC(=O)[C@@H]1C[C@@H](O)CN(C(=O)OCc2ccccc2)C1.COC(=O)[C@@H]1C[C@@H](OC)CN(C(=O)OCc2ccccc2)C1.COC(=O)[C@H]1C[C@H](O)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of bis(1-O-benzyl 3-O-methyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate);1-O-benzyl 3-O-methyl (3S,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5R)-5-methoxypiperidine-1,3-dicarboxylate?
The InChIKey is HIZKLFHZNMTWAT-MDINFVGOSA-N. The full InChI is InChI=1S/C16H21NO5.3C15H19NO5/c1-20-14-8-13(15(18)21-2)9-17(10-14)16(19)22-11-12-6-4-3-5-7-12;3*1-20-14(18)12-7-13(17)9-16(8-12)15(19)21-10-11-5-3-2-4-6-11/h3-7,13-14H,8-11H2,1-2H3;3*2-6,12-13,17H,7-10H2,1H3/t13-,14-;3*12-,13-/m1110/s1.
What are the key properties of bis(1-O-benzyl 3-O-methyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate);1-O-benzyl 3-O-methyl (3S,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5R)-5-methoxypiperidine-1,3-dicarboxylate?
bis(1-O-benzyl 3-O-methyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate);1-O-benzyl 3-O-methyl (3S,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5R)-5-methoxypiperidine-1,3-dicarboxylate has a molecular weight of 1187.30 g/mol, XLogP of 5.37, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-O-benzyl 3-O-methyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate);1-O-benzyl 3-O-methyl (3S,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5R)-5-methoxypiperidine-1,3-dicarboxylate is sourced from PubChem (CID 158493517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).