benzyl 2-bromoacetate;3-O-benzyl 1-O-tert-butyl indolizine-1,3-dicarboxylate;benzyl 1-nitrosoindolizine-3-carboxylate;benzyl 2-pyridin-1-ium-1-ylacetate;tert-butyl prop-2-ynoate;3-phenylmethoxycarbonylindolizine-1-carboxylic acid;pyridine

C89H84BrN6O17+ — CID 162268067

IUPACbenzyl 2-bromoacetate;3-O-benzyl 1-O-tert-butyl indolizine-1,3-dicarboxylate;benzyl 1-nitrosoindolizine-3-carboxylate;benzyl 2-pyridin-1-ium-1-ylacetate;tert-butyl prop-2-ynoate;3-phenylmethoxycarbonylindolizine-1-carboxylic acid;pyridine
SMILESC#CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)c1cc(C(=O)OCc2ccccc2)n2ccccc12.O=C(CBr)OCc1ccccc1.O=C(C[n+]1ccccc1)OCc1ccccc1.O=C(O)c1cc(C(=O)OCc2ccccc2)n2ccccc12.O=Nc1cc(C(=O)OCc2ccccc2)n2ccccc12.c1ccncc1
InChIInChI=1S/C21H21NO4.C17H13NO4.C16H12N2O3.C14H14NO2.C9H9BrO2.C7H10O2.C5H5N/c1-21(2,3)26-19(23)16-13-18(22-12-8-7-11-17(16)22)20(24)25-14-15-9-5-4-6-10-15;19-16(20)13-10-15(18-9-5-4-8-14(13)18)17(21)22-11-12-6-2-1-3-7-12;19-16(21-11-12-6-2-1-3-7-12)15-10-13(17-20)14-8-4-5-9-18(14)15;16-14(11-15-9-5-2-6-10-15)17-12-13-7-3-1-4-8-13;10-6-9(11)12-7-8-4-2-1-3-5-8;1-5-6(8)9-7(2,3)4;1-2-4-6-5-3-1/h4-13H,14H2,1-3H3;1-10H,11H2,(H,19,20);1-10H,11H2;1-10H,11-12H2;1-5H,6-7H2;1H,2-4H3;1-5H/q;;;+1;;;
InChIKeyJHLUPXXJIDVYJC-UHFFFAOYSA-N
MW1589.58 g/mol
LogP16.83
Rot. Bonds19

About benzyl 2-bromoacetate;3-O-benzyl 1-O-tert-butyl indolizine-1,3-dicarboxylate;benzyl 1-nitrosoindolizine-3-carboxylate;benzyl 2-pyridin-1-ium-1-ylacetate;tert-butyl prop-2-ynoate;3-phenylmethoxycarbonylindolizine-1-carboxylic acid;pyridine

benzyl 2-bromoacetate;3-O-benzyl 1-O-tert-butyl indolizine-1,3-dicarboxylate;benzyl 1-nitrosoindolizine-3-carboxylate;benzyl 2-pyridin-1-ium-1-ylacetate;tert-butyl prop-2-ynoate;3-phenylmethoxycarbonylindolizine-1-carboxylic acid;pyridine (PubChem CID 162268067) has the molecular formula C89H84BrN6O17+ and a molecular weight of 1589.58 g/mol. Its IUPAC name is benzyl 2-bromoacetate;3-O-benzyl 1-O-tert-butyl indolizine-1,3-dicarboxylate;benzyl 1-nitrosoindolizine-3-carboxylate;benzyl 2-pyridin-1-ium-1-ylacetate;tert-butyl prop-2-ynoate;3-phenylmethoxycarbonylindolizine-1-carboxylic acid;pyridine.

Molecular Properties

Compound Namebenzyl 2-bromoacetate;3-O-benzyl 1-O-tert-butyl indolizine-1,3-dicarboxylate;benzyl 1-nitrosoindolizine-3-carboxylate;benzyl 2-pyridin-1-ium-1-ylacetate;tert-butyl prop-2-ynoate;3-phenylmethoxycarbonylindolizine-1-carboxylic acid;pyridine
PubChem CID162268067
Molecular FormulaC89H84BrN6O17+
Molecular Weight1589.58 g/mol
Exact Mass1587.51
IUPAC Namebenzyl 2-bromoacetate;3-O-benzyl 1-O-tert-butyl indolizine-1,3-dicarboxylate;benzyl 1-nitrosoindolizine-3-carboxylate;benzyl 2-pyridin-1-ium-1-ylacetate;tert-butyl prop-2-ynoate;3-phenylmethoxycarbonylindolizine-1-carboxylic acid;pyridine
SMILESC#CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)c1cc(C(=O)OCc2ccccc2)n2ccccc12.O=C(CBr)OCc1ccccc1.O=C(C[n+]1ccccc1)OCc1ccccc1.O=C(O)c1cc(C(=O)OCc2ccccc2)n2ccccc12.O=Nc1cc(C(=O)OCc2ccccc2)n2ccccc12.c1ccncc1
InChIInChI=1S/C21H21NO4.C17H13NO4.C16H12N2O3.C14H14NO2.C9H9BrO2.C7H10O2.C5H5N/c1-21(2,3)26-19(23)16-13-18(22-12-8-7-11-17(16)22)20(24)25-14-15-9-5-4-6-10-15;19-16(20)13-10-15(18-9-5-4-8-14(13)18)17(21)22-11-12-6-2-1-3-7-12;19-16(21-11-12-6-2-1-3-7-12)15-10-13(17-20)14-8-4-5-9-18(14)15;16-14(11-15-9-5-2-6-10-15)17-12-13-7-3-1-4-8-13;10-6-9(11)12-7-8-4-2-1-3-5-8;1-5-6(8)9-7(2,3)4;1-2-4-6-5-3-1/h4-13H,14H2,1-3H3;1-10H,11H2,(H,19,20);1-10H,11H2;1-10H,11-12H2;1-5H,6-7H2;1H,2-4H3;1-5H/q;;;+1;;;
InChIKeyJHLUPXXJIDVYJC-UHFFFAOYSA-N
XLogP16.83
TPSA280.83 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001589.58
LogP ≤ 516.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze benzyl 2-bromoacetate;3-O-benzyl 1-O-tert-butyl indolizine-1,3-dicarboxylate;benzyl 1-nitrosoindolizine-3-carboxylate;benzyl 2-pyridin-1-ium-1-ylacetate;tert-butyl prop-2-ynoate;3-phenylmethoxycarbonylindolizine-1-carboxylic acid;pyridine with MolForge

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Related Compounds

2-[Bromo(phenyl)methyl]pyridine;4-[3-iodo-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;2-[methoxy(phenyl)methyl]pyridine;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate;phenyl(pyridin-2-yl)methanol;phenyl(pyridin-2-yl)methanone
CID 161157511
8-Bromo-5-methylindolizine;8-bromo-5-methylindolizine-2,3-dicarboxylic acid;5-bromo-2-methylpyridine;diethyl 8-bromo-5-methylindolizine-2,3-dicarboxylate;ethyl 2-bromoacetate;ethyl 2-(5-bromo-2-methylpyridin-1-ium-1-yl)acetate;ethyl prop-2-ynoate;methyl 5-methylindolizine-8-carboxylate
CID 161206717
benzyl 3-nitrosoindolizine-1-carboxylate;1-O-benzyl 3-O-prop-2-enyl indolizine-1,3-dicarboxylate;1-phenylmethoxycarbonylindolizine-3-carboxylic acid
CID 162277293

Frequently Asked Questions

What is the IUPAC name of benzyl 2-bromoacetate;3-O-benzyl 1-O-tert-butyl indolizine-1,3-dicarboxylate;benzyl 1-nitrosoindolizine-3-carboxylate;benzyl 2-pyridin-1-ium-1-ylacetate;tert-butyl prop-2-ynoate;3-phenylmethoxycarbonylindolizine-1-carboxylic acid;pyridine?
The IUPAC name of benzyl 2-bromoacetate;3-O-benzyl 1-O-tert-butyl indolizine-1,3-dicarboxylate;benzyl 1-nitrosoindolizine-3-carboxylate;benzyl 2-pyridin-1-ium-1-ylacetate;tert-butyl prop-2-ynoate;3-phenylmethoxycarbonylindolizine-1-carboxylic acid;pyridine (CID 162268067) is benzyl 2-bromoacetate;3-O-benzyl 1-O-tert-butyl indolizine-1,3-dicarboxylate;benzyl 1-nitrosoindolizine-3-carboxylate;benzyl 2-pyridin-1-ium-1-ylacetate;tert-butyl prop-2-ynoate;3-phenylmethoxycarbonylindolizine-1-carboxylic acid;pyridine.
What is the SMILES notation for benzyl 2-bromoacetate;3-O-benzyl 1-O-tert-butyl indolizine-1,3-dicarboxylate;benzyl 1-nitrosoindolizine-3-carboxylate;benzyl 2-pyridin-1-ium-1-ylacetate;tert-butyl prop-2-ynoate;3-phenylmethoxycarbonylindolizine-1-carboxylic acid;pyridine?
The canonical SMILES for benzyl 2-bromoacetate;3-O-benzyl 1-O-tert-butyl indolizine-1,3-dicarboxylate;benzyl 1-nitrosoindolizine-3-carboxylate;benzyl 2-pyridin-1-ium-1-ylacetate;tert-butyl prop-2-ynoate;3-phenylmethoxycarbonylindolizine-1-carboxylic acid;pyridine is C#CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)c1cc(C(=O)OCc2ccccc2)n2ccccc12.O=C(CBr)OCc1ccccc1.O=C(C[n+]1ccccc1)OCc1ccccc1.O=C(O)c1cc(C(=O)OCc2ccccc2)n2ccccc12.O=Nc1cc(C(=O)OCc2ccccc2)n2ccccc12.c1ccncc1.
What is the InChIKey of benzyl 2-bromoacetate;3-O-benzyl 1-O-tert-butyl indolizine-1,3-dicarboxylate;benzyl 1-nitrosoindolizine-3-carboxylate;benzyl 2-pyridin-1-ium-1-ylacetate;tert-butyl prop-2-ynoate;3-phenylmethoxycarbonylindolizine-1-carboxylic acid;pyridine?
The InChIKey is JHLUPXXJIDVYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4.C17H13NO4.C16H12N2O3.C14H14NO2.C9H9BrO2.C7H10O2.C5H5N/c1-21(2,3)26-19(23)16-13-18(22-12-8-7-11-17(16)22)20(24)25-14-15-9-5-4-6-10-15;19-16(20)13-10-15(18-9-5-4-8-14(13)18)17(21)22-11-12-6-2-1-3-7-12;19-16(21-11-12-6-2-1-3-7-12)15-10-13(17-20)14-8-4-5-9-18(14)15;16-14(11-15-9-5-2-6-10-15)17-12-13-7-3-1-4-8-13;10-6-9(11)12-7-8-4-2-1-3-5-8;1-5-6(8)9-7(2,3)4;1-2-4-6-5-3-1/h4-13H,14H2,1-3H3;1-10H,11H2,(H,19,20);1-10H,11H2;1-10H,11-12H2;1-5H,6-7H2;1H,2-4H3;1-5H/q;;;+1;;;.
What are the key properties of benzyl 2-bromoacetate;3-O-benzyl 1-O-tert-butyl indolizine-1,3-dicarboxylate;benzyl 1-nitrosoindolizine-3-carboxylate;benzyl 2-pyridin-1-ium-1-ylacetate;tert-butyl prop-2-ynoate;3-phenylmethoxycarbonylindolizine-1-carboxylic acid;pyridine?
benzyl 2-bromoacetate;3-O-benzyl 1-O-tert-butyl indolizine-1,3-dicarboxylate;benzyl 1-nitrosoindolizine-3-carboxylate;benzyl 2-pyridin-1-ium-1-ylacetate;tert-butyl prop-2-ynoate;3-phenylmethoxycarbonylindolizine-1-carboxylic acid;pyridine has a molecular weight of 1589.58 g/mol, XLogP of 16.83, 19 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-bromoacetate;3-O-benzyl 1-O-tert-butyl indolizine-1,3-dicarboxylate;benzyl 1-nitrosoindolizine-3-carboxylate;benzyl 2-pyridin-1-ium-1-ylacetate;tert-butyl prop-2-ynoate;3-phenylmethoxycarbonylindolizine-1-carboxylic acid;pyridine is sourced from PubChem (CID 162268067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).