benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;6-bromopyridin-2-amine;ethanol

C40H45Br3N6O6 — CID 158915510

IUPACbenzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;6-bromopyridin-2-amine;ethanol
SMILESCCO.Nc1cccc(Br)n1.O=C(CBr)[C@@H]1CCCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCC[C@H]1c1cn2c(Br)cccc2n1
InChIInChI=1S/C19H18BrN3O2.C14H16BrNO3.C5H5BrN2.C2H6O/c20-17-9-4-10-18-21-15(12-23(17)18)16-8-5-11-22(16)19(24)25-13-14-6-2-1-3-7-14;15-9-13(17)12-7-4-8-16(12)14(18)19-10-11-5-2-1-3-6-11;6-4-2-1-3-5(7)8-4;1-2-3/h1-4,6-7,9-10,12,16H,5,8,11,13H2;1-3,5-6,12H,4,7-10H2;1-3H,(H2,7,8);3H,2H2,1H3/t16-;12-;;/m00../s1
InChIKeyJHEITTJOJJBVOB-IJDNCPKBSA-N
MW945.55 g/mol
LogP8.75
Rot. Bonds7

About benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;6-bromopyridin-2-amine;ethanol

benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;6-bromopyridin-2-amine;ethanol (PubChem CID 158915510) has the molecular formula C40H45Br3N6O6 and a molecular weight of 945.55 g/mol. Its IUPAC name is benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;6-bromopyridin-2-amine;ethanol.

Molecular Properties

Compound Namebenzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;6-bromopyridin-2-amine;ethanol
PubChem CID158915510
Molecular FormulaC40H45Br3N6O6
Molecular Weight945.55 g/mol
Exact Mass942.10
IUPAC Namebenzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;6-bromopyridin-2-amine;ethanol
SMILESCCO.Nc1cccc(Br)n1.O=C(CBr)[C@@H]1CCCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCC[C@H]1c1cn2c(Br)cccc2n1
InChIInChI=1S/C19H18BrN3O2.C14H16BrNO3.C5H5BrN2.C2H6O/c20-17-9-4-10-18-21-15(12-23(17)18)16-8-5-11-22(16)19(24)25-13-14-6-2-1-3-7-14;15-9-13(17)12-7-4-8-16(12)14(18)19-10-11-5-2-1-3-6-11;6-4-2-1-3-5(7)8-4;1-2-3/h1-4,6-7,9-10,12,16H,5,8,11,13H2;1-3,5-6,12H,4,7-10H2;1-3H,(H2,7,8);3H,2H2,1H3/t16-;12-;;/m00../s1
InChIKeyJHEITTJOJJBVOB-IJDNCPKBSA-N
XLogP8.75
TPSA152.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.55
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 58056713
Benzyl 4-[2-[[2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]propanoyl]piperazine-1-carboxylate
CID 68017553
4-O-benzyl 1-O-tert-butyl (3aR,6S,6aR)-6-(8-bromoimidazo[1,2-a]pyridin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 68316906
benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;ethane
CID 143711112
benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;methane;triiodovanadium
CID 157608949
benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 159123051
benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[(3-chloropyrazin-2-yl)methylcarbamoyl]pyrrolidine-1-carboxylate;iodomethane;triiodovanadium
CID 159275263
benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-bromo-6-methylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(6-methyl-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 159333796
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 2-carbamoylpyrrolidine-1-carboxylate
CID 159676812
benzyl (2S)-2-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;ethanol;5-phenyl-2-[(2S)-pyrrolidin-2-yl]imidazo[1,2-a]pyridine
CID 160070374
methane;[3-[(1S)-1-(2-methylpropanoylamino)-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;[3-[(1S)-1-(2-methylpropanoylamino)-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl (2R)-2-carbamoylpyrrolidine-1-carboxylate
CID 161144029
benzyl (2S)-2-(8-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate
CID 161262457

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;6-bromopyridin-2-amine;ethanol?
The IUPAC name of benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;6-bromopyridin-2-amine;ethanol (CID 158915510) is benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;6-bromopyridin-2-amine;ethanol.
What is the SMILES notation for benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;6-bromopyridin-2-amine;ethanol?
The canonical SMILES for benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;6-bromopyridin-2-amine;ethanol is CCO.Nc1cccc(Br)n1.O=C(CBr)[C@@H]1CCCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCC[C@H]1c1cn2c(Br)cccc2n1.
What is the InChIKey of benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;6-bromopyridin-2-amine;ethanol?
The InChIKey is JHEITTJOJJBVOB-IJDNCPKBSA-N. The full InChI is InChI=1S/C19H18BrN3O2.C14H16BrNO3.C5H5BrN2.C2H6O/c20-17-9-4-10-18-21-15(12-23(17)18)16-8-5-11-22(16)19(24)25-13-14-6-2-1-3-7-14;15-9-13(17)12-7-4-8-16(12)14(18)19-10-11-5-2-1-3-6-11;6-4-2-1-3-5(7)8-4;1-2-3/h1-4,6-7,9-10,12,16H,5,8,11,13H2;1-3,5-6,12H,4,7-10H2;1-3H,(H2,7,8);3H,2H2,1H3/t16-;12-;;/m00../s1.
What are the key properties of benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;6-bromopyridin-2-amine;ethanol?
benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;6-bromopyridin-2-amine;ethanol has a molecular weight of 945.55 g/mol, XLogP of 8.75, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;6-bromopyridin-2-amine;ethanol is sourced from PubChem (CID 158915510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).