tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 5-bromopyridine-2-carboxylate

C41H43Br2FN6O6 — CID 158677032

IUPACtert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 5-bromopyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2ccc(Br)cn2)C1.COC(=O)c1ccc(Br)cn1.N#CN1CC[C@@H](CC(=O)c2ccc(-c3ccc(F)cc3)cn2)C1
InChIInChI=1S/C18H16FN3O.C16H21BrN2O3.C7H6BrNO2/c19-16-4-1-14(2-5-16)15-3-6-17(21-10-15)18(23)9-13-7-8-22(11-13)12-20;1-16(2,3)22-15(21)19-7-6-11(10-19)8-14(20)13-5-4-12(17)9-18-13;1-11-7(10)6-3-2-5(8)4-9-6/h1-6,10,13H,7-9,11H2;4-5,9,11H,6-8,10H2,1-3H3;2-4H,1H3/t13-;11-;/m00./s1
InChIKeyIEQODUYXDRKLAB-AACOUGHBSA-N
MW894.64 g/mol
LogP8.57
Rot. Bonds8

About tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 5-bromopyridine-2-carboxylate

tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 5-bromopyridine-2-carboxylate (PubChem CID 158677032) has the molecular formula C41H43Br2FN6O6 and a molecular weight of 894.64 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 5-bromopyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 5-bromopyridine-2-carboxylate
PubChem CID158677032
Molecular FormulaC41H43Br2FN6O6
Molecular Weight894.64 g/mol
Exact Mass892.16
IUPAC Nametert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 5-bromopyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2ccc(Br)cn2)C1.COC(=O)c1ccc(Br)cn1.N#CN1CC[C@@H](CC(=O)c2ccc(-c3ccc(F)cc3)cn2)C1
InChIInChI=1S/C18H16FN3O.C16H21BrN2O3.C7H6BrNO2/c19-16-4-1-14(2-5-16)15-3-6-17(21-10-15)18(23)9-13-7-8-22(11-13)12-20;1-16(2,3)22-15(21)19-7-6-11(10-19)8-14(20)13-5-4-12(17)9-18-13;1-11-7(10)6-3-2-5(8)4-9-6/h1-6,10,13H,7-9,11H2;4-5,9,11H,6-8,10H2,1-3H3;2-4H,1H3/t13-;11-;/m00./s1
InChIKeyIEQODUYXDRKLAB-AACOUGHBSA-N
XLogP8.57
TPSA155.68 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.64
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 5-bromopyridine-2-carboxylate with MolForge

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Related Compounds

methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;methyl 2-(4-fluorophenyl)-7-methyl-1-pyridin-4-yl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
CID 158811422
1-O-tert-butyl 2-O-methyl 3-bromopyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-phenylpyrrole-1,2-dicarboxylate;phenylboronic acid
CID 159293086
tert-butyl (3S)-3-[2-oxo-2-(5-pyridin-2-yl-2-pyridinyl)ethyl]pyrrolidine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-pyridin-2-ylpyridine-2-carboxylate;(3S)-3-[2-oxo-2-(5-pyridin-2-yl-2-pyridinyl)ethyl]pyrrolidine-1-carbonitrile
CID 160478218
methyl 5-[4-[acetyl(methyl)amino]phenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 167661246
tert-butyl (3R)-3-[(5-pyridin-2-ylpyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-pyridin-2-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-pyridin-2-ylpyridine-2-carboxylate
CID 167661544

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 5-bromopyridine-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 5-bromopyridine-2-carboxylate (CID 158677032) is tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 5-bromopyridine-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 5-bromopyridine-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 5-bromopyridine-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2ccc(Br)cn2)C1.COC(=O)c1ccc(Br)cn1.N#CN1CC[C@@H](CC(=O)c2ccc(-c3ccc(F)cc3)cn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 5-bromopyridine-2-carboxylate?
The InChIKey is IEQODUYXDRKLAB-AACOUGHBSA-N. The full InChI is InChI=1S/C18H16FN3O.C16H21BrN2O3.C7H6BrNO2/c19-16-4-1-14(2-5-16)15-3-6-17(21-10-15)18(23)9-13-7-8-22(11-13)12-20;1-16(2,3)22-15(21)19-7-6-11(10-19)8-14(20)13-5-4-12(17)9-18-13;1-11-7(10)6-3-2-5(8)4-9-6/h1-6,10,13H,7-9,11H2;4-5,9,11H,6-8,10H2,1-3H3;2-4H,1H3/t13-;11-;/m00./s1.
What are the key properties of tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 5-bromopyridine-2-carboxylate?
tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 5-bromopyridine-2-carboxylate has a molecular weight of 894.64 g/mol, XLogP of 8.57, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 5-bromopyridine-2-carboxylate is sourced from PubChem (CID 158677032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).