tert-butyl N-[(2S)-2-(4-bromo-2-fluorophenyl)-5-oxopyrrolidin-1-yl]carbamate

C15H18BrFN2O3 — CID 135123132

IUPACtert-butyl N-[(2S)-2-(4-bromo-2-fluorophenyl)-5-oxopyrrolidin-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NN1C(=O)CC[C@H]1c1ccc(Br)cc1F
InChIInChI=1S/C15H18BrFN2O3/c1-15(2,3)22-14(21)18-19-12(6-7-13(19)20)10-5-4-9(16)8-11(10)17/h4-5,8,12H,6-7H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyUASBASPXSYONTG-LBPRGKRZSA-N
MW373.22 g/mol
LogP3.69
Rot. Bonds2

About tert-butyl N-[(2S)-2-(4-bromo-2-fluorophenyl)-5-oxopyrrolidin-1-yl]carbamate

tert-butyl N-[(2S)-2-(4-bromo-2-fluorophenyl)-5-oxopyrrolidin-1-yl]carbamate (PubChem CID 135123132) has the molecular formula C15H18BrFN2O3 and a molecular weight of 373.22 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(4-bromo-2-fluorophenyl)-5-oxopyrrolidin-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(4-bromo-2-fluorophenyl)-5-oxopyrrolidin-1-yl]carbamate
PubChem CID135123132
Molecular FormulaC15H18BrFN2O3
Molecular Weight373.22 g/mol
Exact Mass372.05
IUPAC Nametert-butyl N-[(2S)-2-(4-bromo-2-fluorophenyl)-5-oxopyrrolidin-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NN1C(=O)CC[C@H]1c1ccc(Br)cc1F
InChIInChI=1S/C15H18BrFN2O3/c1-15(2,3)22-14(21)18-19-12(6-7-13(19)20)10-5-4-9(16)8-11(10)17/h4-5,8,12H,6-7H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyUASBASPXSYONTG-LBPRGKRZSA-N
XLogP3.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
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tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
tert-butyl N-[[3-[2-(4-bromo-2-fluorophenyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate
CID 167973245
tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 59505686
tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate
CID 154997780
tert-butyl N-[(2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 176982067
5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
CID 164982080
tert-butyl 2-(1-benzothiophen-2-yl)-5-oxopyrrolidine-1-carboxylate
CID 58817483
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl N-[2-[2-(2-fluoro-6-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethyl]carbamate
CID 121482787
(3S)-3-amino-8-bromo-6-fluoro-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one;tert-butyl N-[(3S)-8-bromo-6-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
CID 167613822

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(4-bromo-2-fluorophenyl)-5-oxopyrrolidin-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(4-bromo-2-fluorophenyl)-5-oxopyrrolidin-1-yl]carbamate (CID 135123132) is tert-butyl N-[(2S)-2-(4-bromo-2-fluorophenyl)-5-oxopyrrolidin-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(4-bromo-2-fluorophenyl)-5-oxopyrrolidin-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(4-bromo-2-fluorophenyl)-5-oxopyrrolidin-1-yl]carbamate is CC(C)(C)OC(=O)NN1C(=O)CC[C@H]1c1ccc(Br)cc1F.
What is the InChIKey of tert-butyl N-[(2S)-2-(4-bromo-2-fluorophenyl)-5-oxopyrrolidin-1-yl]carbamate?
The InChIKey is UASBASPXSYONTG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18BrFN2O3/c1-15(2,3)22-14(21)18-19-12(6-7-13(19)20)10-5-4-9(16)8-11(10)17/h4-5,8,12H,6-7H2,1-3H3,(H,18,21)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-(4-bromo-2-fluorophenyl)-5-oxopyrrolidin-1-yl]carbamate?
tert-butyl N-[(2S)-2-(4-bromo-2-fluorophenyl)-5-oxopyrrolidin-1-yl]carbamate has a molecular weight of 373.22 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(4-bromo-2-fluorophenyl)-5-oxopyrrolidin-1-yl]carbamate is sourced from PubChem (CID 135123132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).