tert-butyl (3S,4S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]-4-fluoropyrrolidine-1-carboxylate

C18H20BrFN4O4 — CID 178069485

IUPACtert-butyl (3S,4S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)[C@@H](F)C1
InChIInChI=1S/C18H20BrFN4O4/c1-18(2,3)28-17(25)23-8-12(20)14(9-23)22-16-11-6-10(19)4-5-13(11)21-7-15(16)24(26)27/h4-7,12,14H,8-9H2,1-3H3,(H,21,22)/t12-,14-/m0/s1
InChIKeyYEHKIZNZRRUMPP-JSGCOSHPSA-N
MW455.28 g/mol
LogP4.27
Rot. Bonds3

About tert-butyl (3S,4S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 178069485) has the molecular formula C18H20BrFN4O4 and a molecular weight of 455.28 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]-4-fluoropyrrolidine-1-carboxylate
PubChem CID178069485
Molecular FormulaC18H20BrFN4O4
Molecular Weight455.28 g/mol
Exact Mass454.07
IUPAC Nametert-butyl (3S,4S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)[C@@H](F)C1
InChIInChI=1S/C18H20BrFN4O4/c1-18(2,3)28-17(25)23-8-12(20)14(9-23)22-16-11-6-10(19)4-5-13(11)21-7-15(16)24(26)27/h4-7,12,14H,8-9H2,1-3H3,(H,21,22)/t12-,14-/m0/s1
InChIKeyYEHKIZNZRRUMPP-JSGCOSHPSA-N
XLogP4.27
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.28
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,4S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]-4-fluoropyrrolidine-1-carboxylate 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
[4-[(6-Bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-1-(cyanomethyl)cyclohexyl]carbamic acid
CID 117889387
Tert-butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperazine-1-carboxylate
CID 117889531
Tert-butyl 4-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]piperazine-1-carboxylate
CID 117889545
Butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylate
CID 117890475
6-bromo-N-[(1S,3R)-3-fluorocyclopentyl]-3-nitroquinolin-4-amine
CID 126666762
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
Tert-butyl 4-[(6-cyano-3-nitroquinolin-4-yl)amino]-3,3-difluoropyrrolidine-1-carboxylate
CID 135324934

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]-4-fluoropyrrolidine-1-carboxylate (CID 178069485) is tert-butyl (3S,4S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is YEHKIZNZRRUMPP-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H20BrFN4O4/c1-18(2,3)28-17(25)23-8-12(20)14(9-23)22-16-11-6-10(19)4-5-13(11)21-7-15(16)24(26)27/h4-7,12,14H,8-9H2,1-3H3,(H,21,22)/t12-,14-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 455.28 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 178069485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).