tert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate

C19H26BrFN2O3 — CID 21071741

IUPACtert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
SMILESCC(c1ccc(Br)cc1)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(F)C1
InChIInChI=1S/C19H26BrFN2O3/c1-12(13-5-7-14(20)8-6-13)16(22-18(25)26-19(2,3)4)17(24)23-10-9-15(21)11-23/h5-8,12,15-16H,9-11H2,1-4H3,(H,22,25)
InChIKeyBKZCTBHKAPPOMI-UHFFFAOYSA-N
MW429.33 g/mol
LogP4.02
Rot. Bonds4

About tert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate

tert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate (PubChem CID 21071741) has the molecular formula C19H26BrFN2O3 and a molecular weight of 429.33 g/mol. Its IUPAC name is tert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
PubChem CID21071741
Molecular FormulaC19H26BrFN2O3
Molecular Weight429.33 g/mol
Exact Mass428.11
IUPAC Nametert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
SMILESCC(c1ccc(Br)cc1)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(F)C1
InChIInChI=1S/C19H26BrFN2O3/c1-12(13-5-7-14(20)8-6-13)16(22-18(25)26-19(2,3)4)17(24)23-10-9-15(21)11-23/h5-8,12,15-16H,9-11H2,1-4H3,(H,22,25)
InChIKeyBKZCTBHKAPPOMI-UHFFFAOYSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate
CID 69345864
tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]carbamate
CID 69373564
tert-butyl N-[(2R)-1-(3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 71279861
[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate
CID 86663509
methyl N-[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118549134
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)benzoyl]amino]cyclohexyl]butan-2-yl]carbamate
CID 131727927
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711104
tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate
CID 163259819
tert-butyl N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67774386
tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate
CID 170565111

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate (CID 21071741) is tert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate is CC(c1ccc(Br)cc1)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(F)C1.
What is the InChIKey of tert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate?
The InChIKey is BKZCTBHKAPPOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrFN2O3/c1-12(13-5-7-14(20)8-6-13)16(22-18(25)26-19(2,3)4)17(24)23-10-9-15(21)11-23/h5-8,12,15-16H,9-11H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate?
tert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate has a molecular weight of 429.33 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 21071741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).