tert-butyl (3S)-3-benzyl-6-fluoro-2-oxo-3,4-dihydroquinoline-1-carboxylate

C21H22FNO3 — CID 134951169

IUPACtert-butyl (3S)-3-benzyl-6-fluoro-2-oxo-3,4-dihydroquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H](Cc2ccccc2)Cc2cc(F)ccc21
InChIInChI=1S/C21H22FNO3/c1-21(2,3)26-20(25)23-18-10-9-17(22)13-15(18)12-16(19(23)24)11-14-7-5-4-6-8-14/h4-10,13,16H,11-12H2,1-3H3/t16-/m0/s1
InChIKeyIWPWVBRTYSOJFD-INIZCTEOSA-N
MW355.41 g/mol
LogP4.51
Rot. Bonds2

About tert-butyl (3S)-3-benzyl-6-fluoro-2-oxo-3,4-dihydroquinoline-1-carboxylate

tert-butyl (3S)-3-benzyl-6-fluoro-2-oxo-3,4-dihydroquinoline-1-carboxylate (PubChem CID 134951169) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-benzyl-6-fluoro-2-oxo-3,4-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-benzyl-6-fluoro-2-oxo-3,4-dihydroquinoline-1-carboxylate
PubChem CID134951169
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Nametert-butyl (3S)-3-benzyl-6-fluoro-2-oxo-3,4-dihydroquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H](Cc2ccccc2)Cc2cc(F)ccc21
InChIInChI=1S/C21H22FNO3/c1-21(2,3)26-20(25)23-18-10-9-17(22)13-15(18)12-16(19(23)24)11-14-7-5-4-6-8-14/h4-10,13,16H,11-12H2,1-3H3/t16-/m0/s1
InChIKeyIWPWVBRTYSOJFD-INIZCTEOSA-N
XLogP4.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-5-fluoro-3-(2-methylphenyl)-2-oxo-3H-indole-1-carboxylate
CID 166807948
(2R)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 175870480
tert-butyl 3-(4-butylcyclohexanecarbonyl)-5-fluoro-2-oxo-3H-indole-1-carboxylate
CID 118321688
tert-butyl 3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 139259450
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate
CID 66572363
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 71573510
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 10948010
tert-butyl 2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 122199003
tert-butyl 2-benzoyl-6-fluoro-2,3-dihydroindole-1-carboxylate
CID 71661820
tert-butyl 9H-acridine-10-carboxylate
CID 102499784

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-benzyl-6-fluoro-2-oxo-3,4-dihydroquinoline-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-benzyl-6-fluoro-2-oxo-3,4-dihydroquinoline-1-carboxylate (CID 134951169) is tert-butyl (3S)-3-benzyl-6-fluoro-2-oxo-3,4-dihydroquinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-benzyl-6-fluoro-2-oxo-3,4-dihydroquinoline-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-benzyl-6-fluoro-2-oxo-3,4-dihydroquinoline-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@H](Cc2ccccc2)Cc2cc(F)ccc21.
What is the InChIKey of tert-butyl (3S)-3-benzyl-6-fluoro-2-oxo-3,4-dihydroquinoline-1-carboxylate?
The InChIKey is IWPWVBRTYSOJFD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-21(2,3)26-20(25)23-18-10-9-17(22)13-15(18)12-16(19(23)24)11-14-7-5-4-6-8-14/h4-10,13,16H,11-12H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-benzyl-6-fluoro-2-oxo-3,4-dihydroquinoline-1-carboxylate?
tert-butyl (3S)-3-benzyl-6-fluoro-2-oxo-3,4-dihydroquinoline-1-carboxylate has a molecular weight of 355.41 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-benzyl-6-fluoro-2-oxo-3,4-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 134951169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).