benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-bromo-7-methylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(7-methyl-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate

C60H61Br2N7O7 — CID 162264496

IUPACbenzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-bromo-7-methylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(7-methyl-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate
SMILESCc1ccn2cc([C@@H]3CCCN3C(=O)OCc3ccccc3)nc2c1-c1ccccc1.Cc1ccn2cc([C@@H]3CCCN3C(=O)OCc3ccccc3)nc2c1Br.O=C(CBr)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H25N3O2.C20H20BrN3O2.C14H16BrNO3/c1-19-14-16-28-17-22(27-25(28)24(19)21-11-6-3-7-12-21)23-13-8-15-29(23)26(30)31-18-20-9-4-2-5-10-20;1-14-9-11-23-12-16(22-19(23)18(14)21)17-8-5-10-24(17)20(25)26-13-15-6-3-2-4-7-15;15-9-13(17)12-7-4-8-16(12)14(18)19-10-11-5-2-1-3-6-11/h2-7,9-12,14,16-17,23H,8,13,15,18H2,1H3;2-4,6-7,9,11-12,17H,5,8,10,13H2,1H3;1-3,5-6,12H,4,7-10H2/t23-;17-;12-/m000/s1
InChIKeyZZSBJEFCCASILM-BDAMVDOJSA-N
MW1152.00 g/mol
LogP13.41
Rot. Bonds11

About benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-bromo-7-methylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(7-methyl-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate

benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-bromo-7-methylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(7-methyl-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate (PubChem CID 162264496) has the molecular formula C60H61Br2N7O7 and a molecular weight of 1152.00 g/mol. Its IUPAC name is benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-bromo-7-methylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(7-methyl-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-bromo-7-methylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(7-methyl-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate
PubChem CID162264496
Molecular FormulaC60H61Br2N7O7
Molecular Weight1152.00 g/mol
Exact Mass1149.30
IUPAC Namebenzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-bromo-7-methylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(7-methyl-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate
SMILESCc1ccn2cc([C@@H]3CCCN3C(=O)OCc3ccccc3)nc2c1-c1ccccc1.Cc1ccn2cc([C@@H]3CCCN3C(=O)OCc3ccccc3)nc2c1Br.O=C(CBr)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H25N3O2.C20H20BrN3O2.C14H16BrNO3/c1-19-14-16-28-17-22(27-25(28)24(19)21-11-6-3-7-12-21)23-13-8-15-29(23)26(30)31-18-20-9-4-2-5-10-20;1-14-9-11-23-12-16(22-19(23)18(14)21)17-8-5-10-24(17)20(25)26-13-15-6-3-2-4-7-15;15-9-13(17)12-7-4-8-16(12)14(18)19-10-11-5-2-1-3-6-11/h2-7,9-12,14,16-17,23H,8,13,15,18H2,1H3;2-4,6-7,9,11-12,17H,5,8,10,13H2,1H3;1-3,5-6,12H,4,7-10H2/t23-;17-;12-/m000/s1
InChIKeyZZSBJEFCCASILM-BDAMVDOJSA-N
XLogP13.41
TPSA140.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001152.00
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-bromo-7-methylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(7-methyl-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-bromo-7-methylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(7-methyl-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-bromo-7-methylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(7-methyl-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate (CID 162264496) is benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-bromo-7-methylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(7-methyl-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-bromo-7-methylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(7-methyl-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-bromo-7-methylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(7-methyl-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate is Cc1ccn2cc([C@@H]3CCCN3C(=O)OCc3ccccc3)nc2c1-c1ccccc1.Cc1ccn2cc([C@@H]3CCCN3C(=O)OCc3ccccc3)nc2c1Br.O=C(CBr)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-bromo-7-methylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(7-methyl-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is ZZSBJEFCCASILM-BDAMVDOJSA-N. The full InChI is InChI=1S/C26H25N3O2.C20H20BrN3O2.C14H16BrNO3/c1-19-14-16-28-17-22(27-25(28)24(19)21-11-6-3-7-12-21)23-13-8-15-29(23)26(30)31-18-20-9-4-2-5-10-20;1-14-9-11-23-12-16(22-19(23)18(14)21)17-8-5-10-24(17)20(25)26-13-15-6-3-2-4-7-15;15-9-13(17)12-7-4-8-16(12)14(18)19-10-11-5-2-1-3-6-11/h2-7,9-12,14,16-17,23H,8,13,15,18H2,1H3;2-4,6-7,9,11-12,17H,5,8,10,13H2,1H3;1-3,5-6,12H,4,7-10H2/t23-;17-;12-/m000/s1.
What are the key properties of benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-bromo-7-methylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(7-methyl-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate?
benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-bromo-7-methylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(7-methyl-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 1152.00 g/mol, XLogP of 13.41, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-bromo-7-methylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(7-methyl-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162264496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).