acetic acid;1-O-benzyl 3-O-methyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;methyl 5-hydroxypiperidine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate;2-oxoboranylethynol;oxolane

C79H111BN6O31 — CID 157487783

IUPACacetic acid;1-O-benzyl 3-O-methyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;methyl 5-hydroxypiperidine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate;2-oxoboranylethynol;oxolane
SMILESC1CCOC1.CC(=O)O.COC(=O)C1CC(O)CN(C(=O)OC(C)(C)C)C1.COC(=O)C1CC(O)CN(C(=O)OCc2ccccc2)C1.COC(=O)C1CNCC(O)C1.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)c1cncc(O)c1.O=BC#CO
InChIInChI=1S/3C15H19NO5.C12H21NO5.C7H13NO3.C7H7NO3.C4H8O.C2HBO2.C2H4O2/c3*1-20-14(18)12-7-13(17)9-16(8-12)15(19)21-10-11-5-3-2-4-6-11;1-12(2,3)18-11(16)13-6-8(10(15)17-4)5-9(14)7-13;2*1-11-7(10)5-2-6(9)4-8-3-5;1-2-4-5-3-1;4-2-1-3-5;1-2(3)4/h3*2-6,12-13,17H,7-10H2,1H3;8-9,14H,5-7H2,1-4H3;5-6,8-9H,2-4H2,1H3;2-4,9H,1H3;1-4H2;4H;1H3,(H,3,4)/t2*12-,13+;;;;;;;/m10......./s1
InChIKeyYYYCVGOOVAPITO-GAPMZMRESA-N
MW1651.58 g/mol
LogP4.23
Rot. Bonds12

About acetic acid;1-O-benzyl 3-O-methyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;methyl 5-hydroxypiperidine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate;2-oxoboranylethynol;oxolane

acetic acid;1-O-benzyl 3-O-methyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;methyl 5-hydroxypiperidine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate;2-oxoboranylethynol;oxolane (PubChem CID 157487783) has the molecular formula C79H111BN6O31 and a molecular weight of 1651.58 g/mol. Its IUPAC name is acetic acid;1-O-benzyl 3-O-methyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;methyl 5-hydroxypiperidine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate;2-oxoboranylethynol;oxolane.

Molecular Properties

Compound Nameacetic acid;1-O-benzyl 3-O-methyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;methyl 5-hydroxypiperidine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate;2-oxoboranylethynol;oxolane
PubChem CID157487783
Molecular FormulaC79H111BN6O31
Molecular Weight1651.58 g/mol
Exact Mass1650.74
IUPAC Nameacetic acid;1-O-benzyl 3-O-methyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;methyl 5-hydroxypiperidine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate;2-oxoboranylethynol;oxolane
SMILESC1CCOC1.CC(=O)O.COC(=O)C1CC(O)CN(C(=O)OC(C)(C)C)C1.COC(=O)C1CC(O)CN(C(=O)OCc2ccccc2)C1.COC(=O)C1CNCC(O)C1.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)c1cncc(O)c1.O=BC#CO
InChIInChI=1S/3C15H19NO5.C12H21NO5.C7H13NO3.C7H7NO3.C4H8O.C2HBO2.C2H4O2/c3*1-20-14(18)12-7-13(17)9-16(8-12)15(19)21-10-11-5-3-2-4-6-11;1-12(2,3)18-11(16)13-6-8(10(15)17-4)5-9(14)7-13;2*1-11-7(10)5-2-6(9)4-8-3-5;1-2-4-5-3-1;4-2-1-3-5;1-2(3)4/h3*2-6,12-13,17H,7-10H2,1H3;8-9,14H,5-7H2,1-4H3;5-6,8-9H,2-4H2,1H3;2-4,9H,1H3;1-4H2;4H;1H3,(H,3,4)/t2*12-,13+;;;;;;;/m10......./s1
InChIKeyYYYCVGOOVAPITO-GAPMZMRESA-N
XLogP4.23
TPSA506.09 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds12
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001651.58
LogP ≤ 54.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze acetic acid;1-O-benzyl 3-O-methyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;methyl 5-hydroxypiperidine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate;2-oxoboranylethynol;oxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 121229314
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
1-O-tert-butyl 3-O,5-O-dimethyl (3S,5S)-piperidine-1,3,5-tricarboxylate;1-O-tert-butyl 3-O,5-O-dimethyl (3R,5S)-piperidine-1,3,5-tricarboxylate;dichloromethane;dimethyl piperidine-3,5-dicarboxylate
CID 158619539
1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;tert-butyl (1S,5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;dimethyl cyclohexane-1,3-dicarboxylate;dimethyl pyridine-3,5-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid;pyridine-3,5-dicarboxylic acid
CID 160786909
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
CID 172621004
benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate
CID 156538201
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-O-benzyl 3-O-methyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;methyl 5-hydroxypiperidine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate;2-oxoboranylethynol;oxolane?
The IUPAC name of acetic acid;1-O-benzyl 3-O-methyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;methyl 5-hydroxypiperidine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate;2-oxoboranylethynol;oxolane (CID 157487783) is acetic acid;1-O-benzyl 3-O-methyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;methyl 5-hydroxypiperidine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate;2-oxoboranylethynol;oxolane.
What is the SMILES notation for acetic acid;1-O-benzyl 3-O-methyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;methyl 5-hydroxypiperidine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate;2-oxoboranylethynol;oxolane?
The canonical SMILES for acetic acid;1-O-benzyl 3-O-methyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;methyl 5-hydroxypiperidine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate;2-oxoboranylethynol;oxolane is C1CCOC1.CC(=O)O.COC(=O)C1CC(O)CN(C(=O)OC(C)(C)C)C1.COC(=O)C1CC(O)CN(C(=O)OCc2ccccc2)C1.COC(=O)C1CNCC(O)C1.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)c1cncc(O)c1.O=BC#CO.
What is the InChIKey of acetic acid;1-O-benzyl 3-O-methyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;methyl 5-hydroxypiperidine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate;2-oxoboranylethynol;oxolane?
The InChIKey is YYYCVGOOVAPITO-GAPMZMRESA-N. The full InChI is InChI=1S/3C15H19NO5.C12H21NO5.C7H13NO3.C7H7NO3.C4H8O.C2HBO2.C2H4O2/c3*1-20-14(18)12-7-13(17)9-16(8-12)15(19)21-10-11-5-3-2-4-6-11;1-12(2,3)18-11(16)13-6-8(10(15)17-4)5-9(14)7-13;2*1-11-7(10)5-2-6(9)4-8-3-5;1-2-4-5-3-1;4-2-1-3-5;1-2(3)4/h3*2-6,12-13,17H,7-10H2,1H3;8-9,14H,5-7H2,1-4H3;5-6,8-9H,2-4H2,1H3;2-4,9H,1H3;1-4H2;4H;1H3,(H,3,4)/t2*12-,13+;;;;;;;/m10......./s1.
What are the key properties of acetic acid;1-O-benzyl 3-O-methyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;methyl 5-hydroxypiperidine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate;2-oxoboranylethynol;oxolane?
acetic acid;1-O-benzyl 3-O-methyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;methyl 5-hydroxypiperidine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate;2-oxoboranylethynol;oxolane has a molecular weight of 1651.58 g/mol, XLogP of 4.23, 12 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-O-benzyl 3-O-methyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate;methyl 5-hydroxypiperidine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate;2-oxoboranylethynol;oxolane is sourced from PubChem (CID 157487783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).