tert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

C21H28BrFN2O4 — CID 86688115

IUPACtert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCc1cc(O[C@H]2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2=O)c(F)cc1Br
InChIInChI=1S/C21H28BrFN2O4/c1-13-11-18(16(23)12-15(13)22)28-17-7-10-25(19(17)26)14-5-8-24(9-6-14)20(27)29-21(2,3)4/h11-12,14,17H,5-10H2,1-4H3/t17-/m0/s1
InChIKeyOLZOTVODOOVVJW-KRWDZBQOSA-N
MW471.37 g/mol
LogP4.28
Rot. Bonds3

About tert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 86688115) has the molecular formula C21H28BrFN2O4 and a molecular weight of 471.37 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID86688115
Molecular FormulaC21H28BrFN2O4
Molecular Weight471.37 g/mol
Exact Mass470.12
IUPAC Nametert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCc1cc(O[C@H]2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2=O)c(F)cc1Br
InChIInChI=1S/C21H28BrFN2O4/c1-13-11-18(16(23)12-15(13)22)28-17-7-10-25(19(17)26)14-5-8-24(9-6-14)20(27)29-21(2,3)4/h11-12,14,17H,5-10H2,1-4H3/t17-/m0/s1
InChIKeyOLZOTVODOOVVJW-KRWDZBQOSA-N
XLogP4.28
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.37
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid
CID 67469694
tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]piperidine-1-carboxylate
CID 66803464
3-(4-bromo-2-fluoro-5-methylphenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
CID 90388933
tert-butyl 4-[[2-(4-bromo-2-fluoro-5-methylphenoxy)-4-hydroxybutanoyl]amino]piperidine-1-carboxylate
CID 67469701
tert-butyl 4-(3-hydroxy-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 66800319
4-[(3S)-3-(4-bromo-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 141321067
tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 170561011
tert-butyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 58430292
tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate
CID 155194633
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671541
4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carbonitrile
CID 86690189

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (CID 86688115) is tert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is Cc1cc(O[C@H]2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2=O)c(F)cc1Br.
What is the InChIKey of tert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is OLZOTVODOOVVJW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28BrFN2O4/c1-13-11-18(16(23)12-15(13)22)28-17-7-10-25(19(17)26)14-5-8-24(9-6-14)20(27)29-21(2,3)4/h11-12,14,17H,5-10H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 471.37 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86688115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).