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

C22H30BrFN2O3 — CID 69371721

IUPACtert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](CC1CC1)c1ccc(Br)cc1
InChIInChI=1S/C22H30BrFN2O3/c1-22(2,3)29-21(28)25-19(20(27)26-11-10-17(24)13-26)18(12-14-4-5-14)15-6-8-16(23)9-7-15/h6-9,14,17-19H,4-5,10-13H2,1-3H3,(H,25,28)/t17-,18-,19-/m0/s1
InChIKeyZKWPJVKIQFQRKO-FHWLQOOXSA-N
MW469.40 g/mol
LogP4.80
Rot. Bonds6

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

tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 69371721) has the molecular formula C22H30BrFN2O3 and a molecular weight of 469.40 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID69371721
Molecular FormulaC22H30BrFN2O3
Molecular Weight469.40 g/mol
Exact Mass468.14
IUPAC Nametert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](CC1CC1)c1ccc(Br)cc1
InChIInChI=1S/C22H30BrFN2O3/c1-22(2,3)29-21(28)25-19(20(27)26-11-10-17(24)13-26)18(12-14-4-5-14)15-6-8-16(23)9-7-15/h6-9,14,17-19H,4-5,10-13H2,1-3H3,(H,25,28)/t17-,18-,19-/m0/s1
InChIKeyZKWPJVKIQFQRKO-FHWLQOOXSA-N
XLogP4.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1S)-2-(4-bromophenyl)-1-[(cyanomethyl)carbamoyl]ethyl]carbamate
CID 11494672
tert-butyl N-[(1S)-2-(3-bromophenyl)-1-[(cyanomethyl)carbamoyl]ethyl]carbamate
CID 11581727
tert-butyl N-[(1S)-2-(2-bromophenyl)-1-[(cyanomethyl)carbamoyl]ethyl]carbamate
CID 11696621
(2S,3S)-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895802
(2S,3S)-2-amino-3-(4-bromophenyl)-1-((S)-3-fluoropyrrolidin-1-yl)butan-1-one
CID 10087948
(2S,3S)-2-amino-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797047
US11053198, Example 92
CID 122598250
tert-butyl N-[3-(4-bromophenyl)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate
CID 53397209
(2S)-2-[4-(3-bromophenyl)-2-oxopyrrolidin-1-yl]butanamide
CID 9880341
2-[4-(2-Bromophenyl)-2-oxopyrrolidin-1-yl]butanamide
CID 22387105
tert-butyl N-[(3S,5S,6R)-5-(4-bromophenyl)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate
CID 176439130
tert-butyl [(1S)-1-benzyl-2-oxo-2-pyrrolidin-1-ylethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 69371721) is tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](CC1CC1)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is ZKWPJVKIQFQRKO-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H30BrFN2O3/c1-22(2,3)29-21(28)25-19(20(27)26-11-10-17(24)13-26)18(12-14-4-5-14)15-6-8-16(23)9-7-15/h6-9,14,17-19H,4-5,10-13H2,1-3H3,(H,25,28)/t17-,18-,19-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 469.40 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 69371721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).