5-bromopyridin-3-ol;bis(tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate);tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;ethyl N-methylidenecarbamate

C67H102Br3N9O15Sn — CID 160781655

IUPAC5-bromopyridin-3-ol;bis(tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate);tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;ethyl N-methylidenecarbamate
SMILESC=NC(=O)OCC.CC(C)(C)OC(=O)N1CCC[C@H]1CO.CC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(Br)c1.CC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(Br)c1.CC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc([Sn](C)(C)C)c1.Oc1cncc(Br)c1
InChIInChI=1S/2C15H21BrN2O3.C15H21N2O3.C10H19NO3.C5H4BrNO.C4H7NO2.3CH3.Sn/c2*1-15(2,3)21-14(19)18-6-4-5-12(18)10-20-13-7-11(16)8-17-9-13;1-15(2,3)20-14(18)17-9-5-6-12(17)11-19-13-7-4-8-16-10-13;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;6-4-1-5(8)3-7-2-4;1-3-7-4(6)5-2;;;;/h2*7-9,12H,4-6,10H2,1-3H3;7-8,10,12H,5-6,9,11H2,1-3H3;8,12H,4-7H2,1-3H3;1-3,8H;2-3H2,1H3;3*1H3;/t3*12-;8-;;;;;;/m0000....../s1
InChIKeySAQWCXRKLMCJIO-ZUARFXEVSA-N
MW1632.02 g/mol
LogP14.42
Rot. Bonds12

About 5-bromopyridin-3-ol;bis(tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate);tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;ethyl N-methylidenecarbamate

5-bromopyridin-3-ol;bis(tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate);tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;ethyl N-methylidenecarbamate (PubChem CID 160781655) has the molecular formula C67H102Br3N9O15Sn and a molecular weight of 1632.02 g/mol. Its IUPAC name is 5-bromopyridin-3-ol;bis(tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate);tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;ethyl N-methylidenecarbamate.

Molecular Properties

Compound Name5-bromopyridin-3-ol;bis(tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate);tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;ethyl N-methylidenecarbamate
PubChem CID160781655
Molecular FormulaC67H102Br3N9O15Sn
Molecular Weight1632.02 g/mol
Exact Mass1629.41
IUPAC Name5-bromopyridin-3-ol;bis(tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate);tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;ethyl N-methylidenecarbamate
SMILESC=NC(=O)OCC.CC(C)(C)OC(=O)N1CCC[C@H]1CO.CC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(Br)c1.CC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(Br)c1.CC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc([Sn](C)(C)C)c1.Oc1cncc(Br)c1
InChIInChI=1S/2C15H21BrN2O3.C15H21N2O3.C10H19NO3.C5H4BrNO.C4H7NO2.3CH3.Sn/c2*1-15(2,3)21-14(19)18-6-4-5-12(18)10-20-13-7-11(16)8-17-9-13;1-15(2,3)20-14(18)17-9-5-6-12(17)11-19-13-7-4-8-16-10-13;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;6-4-1-5(8)3-7-2-4;1-3-7-4(6)5-2;;;;/h2*7-9,12H,4-6,10H2,1-3H3;7-8,10,12H,5-6,9,11H2,1-3H3;8,12H,4-7H2,1-3H3;1-3,8H;2-3H2,1H3;3*1H3;/t3*12-;8-;;;;;;/m0000....../s1
InChIKeySAQWCXRKLMCJIO-ZUARFXEVSA-N
XLogP14.42
TPSA276.53 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001632.02
LogP ≤ 514.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-bromopyridin-3-ol;bis(tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate);tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;ethyl N-methylidenecarbamate with MolForge

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Related Compounds

tert-butyl (2R)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 15480236
tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10574471
tert-butyl 2-[(5-bromo-6-chloro-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 18458747
tert-butyl (2S)-2-[[5-(3-fluoropropyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 68826364
tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 22961840
tert-butyl (2R)-2-[[5-(5,5-dimethylhexa-1,3-dienyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 54009539
tert-butyl (2S)-2-[(5-chloro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10780459
tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[4-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;3-(3-iodophenyl)propan-1-ol;3-(4-iodophenyl)propan-1-ol
CID 158562597
tert-butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[(1R,2R)-2-(2-methylpropanoyloxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis([(1R,2R)-2-(5-hydroxy-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate);methane;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methanol;[(1R,2R)-2-(5-methyl-3-pyridinyl)cyclopropyl]methyl 2-methylpropanoate;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide
CID 158838026
tert-butyl (2R)-2-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 54565827
tert-butyl (2S)-2-[(5-thiophen-2-yl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 22961829
tert-butyl (2S)-2-[(5-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172833

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridin-3-ol;bis(tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate);tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;ethyl N-methylidenecarbamate?
The IUPAC name of 5-bromopyridin-3-ol;bis(tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate);tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;ethyl N-methylidenecarbamate (CID 160781655) is 5-bromopyridin-3-ol;bis(tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate);tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;ethyl N-methylidenecarbamate.
What is the SMILES notation for 5-bromopyridin-3-ol;bis(tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate);tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;ethyl N-methylidenecarbamate?
The canonical SMILES for 5-bromopyridin-3-ol;bis(tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate);tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;ethyl N-methylidenecarbamate is C=NC(=O)OCC.CC(C)(C)OC(=O)N1CCC[C@H]1CO.CC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(Br)c1.CC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(Br)c1.CC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc([Sn](C)(C)C)c1.Oc1cncc(Br)c1.
What is the InChIKey of 5-bromopyridin-3-ol;bis(tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate);tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;ethyl N-methylidenecarbamate?
The InChIKey is SAQWCXRKLMCJIO-ZUARFXEVSA-N. The full InChI is InChI=1S/2C15H21BrN2O3.C15H21N2O3.C10H19NO3.C5H4BrNO.C4H7NO2.3CH3.Sn/c2*1-15(2,3)21-14(19)18-6-4-5-12(18)10-20-13-7-11(16)8-17-9-13;1-15(2,3)20-14(18)17-9-5-6-12(17)11-19-13-7-4-8-16-10-13;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;6-4-1-5(8)3-7-2-4;1-3-7-4(6)5-2;;;;/h2*7-9,12H,4-6,10H2,1-3H3;7-8,10,12H,5-6,9,11H2,1-3H3;8,12H,4-7H2,1-3H3;1-3,8H;2-3H2,1H3;3*1H3;/t3*12-;8-;;;;;;/m0000....../s1.
What are the key properties of 5-bromopyridin-3-ol;bis(tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate);tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;ethyl N-methylidenecarbamate?
5-bromopyridin-3-ol;bis(tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate);tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;ethyl N-methylidenecarbamate has a molecular weight of 1632.02 g/mol, XLogP of 14.42, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridin-3-ol;bis(tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate);tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;ethyl N-methylidenecarbamate is sourced from PubChem (CID 160781655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).