[(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate

C19H25BrN2O6 — CID 59627117

IUPAC[(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)N[C@@H]1Cc2ccc(Br)cc2N(OC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H25BrN2O6/c1-18(2,3)26-16(24)21-13-9-11-7-8-12(20)10-14(11)22(15(13)23)28-17(25)27-19(4,5)6/h7-8,10,13H,9H2,1-6H3,(H,21,24)/t13-/m1/s1
InChIKeyRFKGIUWIFLWHLS-CYBMUJFWSA-N
MW457.32 g/mol
LogP4.10
Rot. Bonds2

About [(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate

[(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate (PubChem CID 59627117) has the molecular formula C19H25BrN2O6 and a molecular weight of 457.32 g/mol. Its IUPAC name is [(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate
PubChem CID59627117
Molecular FormulaC19H25BrN2O6
Molecular Weight457.32 g/mol
Exact Mass456.09
IUPAC Name[(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)N[C@@H]1Cc2ccc(Br)cc2N(OC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H25BrN2O6/c1-18(2,3)26-16(24)21-13-9-11-7-8-12(20)10-14(11)22(15(13)23)28-17(25)27-19(4,5)6/h7-8,10,13H,9H2,1-6H3,(H,21,24)/t13-/m1/s1
InChIKeyRFKGIUWIFLWHLS-CYBMUJFWSA-N
XLogP4.10
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate
CID 53254437
tert-butyl N-(6-bromo-3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate
CID 130067133
tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 59505686
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
tert-butyl N-(6-bromospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)carbamate
CID 122463460
tert-butyl N-[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]carbamate
CID 178034394
tert-butyl N-(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamate
CID 58735408
tert-butyl N-[(2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 176982067
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid
CID 170679933
tert-butyl N-[(3S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868948
tert-butyl N-[(3R)-1-(4-bromophenyl)-2-oxopiperidin-3-yl]carbamate
CID 129226585
tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate
CID 178034199

Frequently Asked Questions

What is the IUPAC name of [(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate?
The IUPAC name of [(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate (CID 59627117) is [(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate.
What is the SMILES notation for [(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate?
The canonical SMILES for [(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate is CC(C)(C)OC(=O)N[C@@H]1Cc2ccc(Br)cc2N(OC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of [(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate?
The InChIKey is RFKGIUWIFLWHLS-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H25BrN2O6/c1-18(2,3)26-16(24)21-13-9-11-7-8-12(20)10-14(11)22(15(13)23)28-17(25)27-19(4,5)6/h7-8,10,13H,9H2,1-6H3,(H,21,24)/t13-/m1/s1.
What are the key properties of [(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate?
[(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate has a molecular weight of 457.32 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate is sourced from PubChem (CID 59627117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).