tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;ethane;(3S)-pyrrolidin-3-amine

C24H37BrN6O4 — CID 144847130

About tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;ethane;(3S)-pyrrolidin-3-amine

tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;ethane;(3S)-pyrrolidin-3-amine (PubChem CID 144847130) has the molecular formula C24H37BrN6O4 and a molecular weight of 553.50 g/mol. Its IUPAC name is tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;ethane;(3S)-pyrrolidin-3-amine.

Molecular Properties

• Compound Name: tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;ethane;(3S)-pyrrolidin-3-amine
• PubChem CID: 144847130
• Molecular Formula: C24H37BrN6O4
• Molecular Weight: 553.50 g/mol
• Exact Mass: 552.21
• IUPAC Name: tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;ethane;(3S)-pyrrolidin-3-amine
• SMILES: CC.CC(C)(C)OC(=O)N1CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)C1.N[C@H]1CCNC1
• InChI: InChI=1S/C18H21BrN4O4.C4H10N2.C2H6/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;5-4-1-2-6-3-4;1-2/h4-5,8-9,12H,6-7,10H2,1-3H3,(H,20,21);4,6H,1-3,5H2;1-2H3/t;4-;/m.0./s1
• InChIKey: FZUMNWONRHYNHF-INZIHYEWSA-N
• XLogP: 4.66
• TPSA: 135.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;ethane;(3S)-pyrrolidin-3-amine?

The IUPAC name of tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;ethane;(3S)-pyrrolidin-3-amine (CID 144847130) is tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;ethane;(3S)-pyrrolidin-3-amine.

What is the SMILES notation for tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;ethane;(3S)-pyrrolidin-3-amine?

The canonical SMILES for tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;ethane;(3S)-pyrrolidin-3-amine is CC.CC(C)(C)OC(=O)N1CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)C1.N[C@H]1CCNC1.

What is the InChIKey of tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;ethane;(3S)-pyrrolidin-3-amine?

The InChIKey is FZUMNWONRHYNHF-INZIHYEWSA-N. The full InChI is InChI=1S/C18H21BrN4O4.C4H10N2.C2H6/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;5-4-1-2-6-3-4;1-2/h4-5,8-9,12H,6-7,10H2,1-3H3,(H,20,21);4,6H,1-3,5H2;1-2H3/t;4-;/m.0./s1.

What are the key properties of tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;ethane;(3S)-pyrrolidin-3-amine?

tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;ethane;(3S)-pyrrolidin-3-amine has a molecular weight of 553.50 g/mol, XLogP of 4.66, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]pyrrolidine-1-carboxylate;ethane;(3S)-pyrrolidin-3-amine is sourced from PubChem (CID 144847130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).