tert-butyl (3S)-3-[(3-amino-6-bromoquinolin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;deuterio(fluoro)methane

C37H47Br2FN8O6 — CID 158221074

IUPACtert-butyl (3S)-3-[(3-amino-6-bromoquinolin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;deuterio(fluoro)methane
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2c(N)cnc3ccc(Br)cc23)C1.CC(C)(C)OC(=O)N1CC[C@H](Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)C1.[2H]CF
InChIInChI=1S/C18H21BrN4O4.C18H23BrN4O2.CH3F/c1-18(2,3)27-17(24)22-7-6-12(10-22)21-16-13-8-11(19)4-5-14(13)20-9-15(16)23(25)26;1-18(2,3)25-17(24)23-7-6-12(10-23)22-16-13-8-11(19)4-5-15(13)21-9-14(16)20;1-2/h4-5,8-9,12H,6-7,10H2,1-3H3,(H,20,21);4-5,8-9,12H,6-7,10,20H2,1-3H3,(H,21,22);1H3/t2*12-;/m00./s1/i;;1D
InChIKeyGDGBQNLMCXTKQY-IJRRBZMOSA-N
MW879.65 g/mol
LogP8.91
Rot. Bonds5

About tert-butyl (3S)-3-[(3-amino-6-bromoquinolin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;deuterio(fluoro)methane

tert-butyl (3S)-3-[(3-amino-6-bromoquinolin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;deuterio(fluoro)methane (PubChem CID 158221074) has the molecular formula C37H47Br2FN8O6 and a molecular weight of 879.65 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3-amino-6-bromoquinolin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;deuterio(fluoro)methane.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(3-amino-6-bromoquinolin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;deuterio(fluoro)methane
PubChem CID158221074
Molecular FormulaC37H47Br2FN8O6
Molecular Weight879.65 g/mol
Exact Mass877.20
IUPAC Nametert-butyl (3S)-3-[(3-amino-6-bromoquinolin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;deuterio(fluoro)methane
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2c(N)cnc3ccc(Br)cc23)C1.CC(C)(C)OC(=O)N1CC[C@H](Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)C1.[2H]CF
InChIInChI=1S/C18H21BrN4O4.C18H23BrN4O2.CH3F/c1-18(2,3)27-17(24)22-7-6-12(10-22)21-16-13-8-11(19)4-5-14(13)20-9-15(16)23(25)26;1-18(2,3)25-17(24)23-7-6-12(10-23)22-16-13-8-11(19)4-5-15(13)21-9-14(16)20;1-2/h4-5,8-9,12H,6-7,10H2,1-3H3,(H,20,21);4-5,8-9,12H,6-7,10,20H2,1-3H3,(H,21,22);1H3/t2*12-;/m00./s1/i;;1D
InChIKeyGDGBQNLMCXTKQY-IJRRBZMOSA-N
XLogP8.91
TPSA178.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.65
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[(3-amino-6-bromoquinolin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;deuterio(fluoro)methane with MolForge

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Related Compounds

Tert-butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylate
CID 117876245
(3S,4S)-tert-butyl 4-((6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino)-3-fluoropiperidine-1-carboxylate
CID 117876247
Tert-butyl 4-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylate
CID 117876728
Tert-butyl (3S,4S)-4-((3-amino-6-bromo-7-fluoroquinolin-4-YL)amino)-3-fluoropiperidine-1-carboxylate
CID 117876729
Tert-butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperazine-1-carboxylate
CID 117889531
Butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylate
CID 117890475
tert-butyl N-[(3R)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamate
CID 135145745
tert-butyl N-[(3S)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamate
CID 135145925
(3S,4S)-4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid
CID 141432381
Tert-butyl 4-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]-2-tert-butylpiperidine-1-carboxylate
CID 141731425
Tert-butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate
CID 141731426
tert-butyl (3R)-3-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]piperidine-1-carboxylate
CID 141731428

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(3-amino-6-bromoquinolin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;deuterio(fluoro)methane?
The IUPAC name of tert-butyl (3S)-3-[(3-amino-6-bromoquinolin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;deuterio(fluoro)methane (CID 158221074) is tert-butyl (3S)-3-[(3-amino-6-bromoquinolin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;deuterio(fluoro)methane.
What is the SMILES notation for tert-butyl (3S)-3-[(3-amino-6-bromoquinolin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;deuterio(fluoro)methane?
The canonical SMILES for tert-butyl (3S)-3-[(3-amino-6-bromoquinolin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;deuterio(fluoro)methane is CC(C)(C)OC(=O)N1CC[C@H](Nc2c(N)cnc3ccc(Br)cc23)C1.CC(C)(C)OC(=O)N1CC[C@H](Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)C1.[2H]CF.
What is the InChIKey of tert-butyl (3S)-3-[(3-amino-6-bromoquinolin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;deuterio(fluoro)methane?
The InChIKey is GDGBQNLMCXTKQY-IJRRBZMOSA-N. The full InChI is InChI=1S/C18H21BrN4O4.C18H23BrN4O2.CH3F/c1-18(2,3)27-17(24)22-7-6-12(10-22)21-16-13-8-11(19)4-5-14(13)20-9-15(16)23(25)26;1-18(2,3)25-17(24)23-7-6-12(10-23)22-16-13-8-11(19)4-5-15(13)21-9-14(16)20;1-2/h4-5,8-9,12H,6-7,10H2,1-3H3,(H,20,21);4-5,8-9,12H,6-7,10,20H2,1-3H3,(H,21,22);1H3/t2*12-;/m00./s1/i;;1D.
What are the key properties of tert-butyl (3S)-3-[(3-amino-6-bromoquinolin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;deuterio(fluoro)methane?
tert-butyl (3S)-3-[(3-amino-6-bromoquinolin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;deuterio(fluoro)methane has a molecular weight of 879.65 g/mol, XLogP of 8.91, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(3-amino-6-bromoquinolin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;deuterio(fluoro)methane is sourced from PubChem (CID 158221074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).