tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-2,2-difluoromorpholine-4-carboxylate

C19H21BrF2N2O4 — CID 176863615

IUPACtert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-2,2-difluoromorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](COc2cc(Br)cc3ncccc23)OC(F)(F)C1
InChIInChI=1S/C19H21BrF2N2O4/c1-18(2,3)28-17(25)24-9-13(27-19(21,22)11-24)10-26-16-8-12(20)7-15-14(16)5-4-6-23-15/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyHHWUMMHMNZOXCH-ZDUSSCGKSA-N
MW459.29 g/mol
LogP4.60
Rot. Bonds3

About tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-2,2-difluoromorpholine-4-carboxylate

tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-2,2-difluoromorpholine-4-carboxylate (PubChem CID 176863615) has the molecular formula C19H21BrF2N2O4 and a molecular weight of 459.29 g/mol. Its IUPAC name is tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-2,2-difluoromorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-2,2-difluoromorpholine-4-carboxylate
PubChem CID176863615
Molecular FormulaC19H21BrF2N2O4
Molecular Weight459.29 g/mol
Exact Mass458.07
IUPAC Nametert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-2,2-difluoromorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](COc2cc(Br)cc3ncccc23)OC(F)(F)C1
InChIInChI=1S/C19H21BrF2N2O4/c1-18(2,3)28-17(25)24-9-13(27-19(21,22)11-24)10-26-16-8-12(20)7-15-14(16)5-4-6-23-15/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyHHWUMMHMNZOXCH-ZDUSSCGKSA-N
XLogP4.60
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-2,2-difluoromorpholine-4-carboxylate with MolForge

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Related Compounds

4-Bromo-6-fluoro-5-(2-methoxyethoxy)quinoline
CID 17976317
Propan-2-yl 4-[8-(4-bromo-2-fluorophenyl)quinolin-4-yl]oxypiperidine-1-carboxylate
CID 57496347
Tert-butyl 4-[1-(4-bromo-2-fluorophenyl)indol-4-yl]oxypiperidine-1-carboxylate
CID 68847786
Tert-butyl 4-(6-fluoroquinolin-4-yl)oxypiperidine-1-carboxylate
CID 121318161
tert-butyl (2R)-2-(6-fluoroquinolin-4-yl)oxypiperidine-1-carboxylate
CID 126573658
Tert-butyl 3-(6-fluoroquinolin-4-yl)oxypiperidine-1-carboxylate
CID 126573698
tert-butyl (3R)-3-(6-fluoroquinolin-4-yl)oxypiperidine-1-carboxylate
CID 126573699
7-Bromo-5-[3-(trifluoromethyl)phenoxy]quinoline
CID 155344297
7-Bromo-5-[3-(trifluoromethyl)phenoxy]quinoline;ethane
CID 155732757
Tert-butyl 4-(8-fluoroquinolin-4-yl)oxypiperidine-1-carboxylate
CID 156364433
Tert-butyl 4-(3-fluoroquinolin-5-yl)oxypiperidine-1-carboxylate
CID 156364594
Tert-butyl 4-(7-fluoroquinolin-4-yl)oxypiperidine-1-carboxylate
CID 156364766

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-2,2-difluoromorpholine-4-carboxylate?
The IUPAC name of tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-2,2-difluoromorpholine-4-carboxylate (CID 176863615) is tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-2,2-difluoromorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-2,2-difluoromorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-2,2-difluoromorpholine-4-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](COc2cc(Br)cc3ncccc23)OC(F)(F)C1.
What is the InChIKey of tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-2,2-difluoromorpholine-4-carboxylate?
The InChIKey is HHWUMMHMNZOXCH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21BrF2N2O4/c1-18(2,3)28-17(25)24-9-13(27-19(21,22)11-24)10-26-16-8-12(20)7-15-14(16)5-4-6-23-15/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-2,2-difluoromorpholine-4-carboxylate?
tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-2,2-difluoromorpholine-4-carboxylate has a molecular weight of 459.29 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-2,2-difluoromorpholine-4-carboxylate is sourced from PubChem (CID 176863615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).