[(3S)-1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-tert-butylcarbamic acid

C15H18BrFN2O3 — CID 90774992

IUPAC[(3S)-1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCN(c2ccc(Br)cc2F)C1=O
InChIInChI=1S/C15H18BrFN2O3/c1-15(2,3)19(14(21)22)12-6-7-18(13(12)20)11-5-4-9(16)8-10(11)17/h4-5,8,12H,6-7H2,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyGOEHLYSSBCJZBX-LBPRGKRZSA-N
MW373.22 g/mol
LogP3.47
Rot. Bonds2

About [(3S)-1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-tert-butylcarbamic acid

[(3S)-1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-tert-butylcarbamic acid (PubChem CID 90774992) has the molecular formula C15H18BrFN2O3 and a molecular weight of 373.22 g/mol. Its IUPAC name is [(3S)-1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(3S)-1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-tert-butylcarbamic acid
PubChem CID90774992
Molecular FormulaC15H18BrFN2O3
Molecular Weight373.22 g/mol
Exact Mass372.05
IUPAC Name[(3S)-1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCN(c2ccc(Br)cc2F)C1=O
InChIInChI=1S/C15H18BrFN2O3/c1-15(2,3)19(14(21)22)12-6-7-18(13(12)20)11-5-4-9(16)8-10(11)17/h4-5,8,12H,6-7H2,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyGOEHLYSSBCJZBX-LBPRGKRZSA-N
XLogP3.47
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl-[(3S)-1-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 69439519
tert-butyl-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid
CID 67060448
1-(4-bromo-2-fluorophenyl)-5-methyl-1,3-diazinane-2,4-dione
CID 79777988
3-[[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]propanoic acid
CID 129414901
3-[1-(4-bromo-2-fluorophenyl)piperidin-4-yl]propanoic acid
CID 175918832
ethyl 1-[1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 46159279
(4-bromo-2-fluorophenyl)-tert-butylcarbamic acid
CID 66589257
(3S)-1-(5-bromo-2-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one
CID 125451046
(1S,2S,6R,7R)-4-(4-bromo-2-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 40646524
tert-butyl-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
CID 69001434
3-[(5S)-3-(4-bromo-2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118051999
3-[3-(4-bromo-2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050743

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-tert-butylcarbamic acid?
The IUPAC name of [(3S)-1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-tert-butylcarbamic acid (CID 90774992) is [(3S)-1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(3S)-1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(3S)-1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)[C@H]1CCN(c2ccc(Br)cc2F)C1=O.
What is the InChIKey of [(3S)-1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-tert-butylcarbamic acid?
The InChIKey is GOEHLYSSBCJZBX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18BrFN2O3/c1-15(2,3)19(14(21)22)12-6-7-18(13(12)20)11-5-4-9(16)8-10(11)17/h4-5,8,12H,6-7H2,1-3H3,(H,21,22)/t12-/m0/s1.
What are the key properties of [(3S)-1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-tert-butylcarbamic acid?
[(3S)-1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-tert-butylcarbamic acid has a molecular weight of 373.22 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 90774992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).