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

C19H25BrF2N2O3 — CID 59205299

IUPACtert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](c1ccc(Br)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C19H25BrF2N2O3/c1-12(13-5-7-14(20)8-6-13)15(23-17(26)27-18(2,3)4)16(25)24-10-9-19(21,22)11-24/h5-8,12,15H,9-11H2,1-4H3,(H,23,26)/t12-,15-/m0/s1
InChIKeyJZEMLLBRGZFISB-WFASDCNBSA-N
MW447.32 g/mol
LogP4.31
Rot. Bonds4

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

tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate (PubChem CID 59205299) has the molecular formula C19H25BrF2N2O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
PubChem CID59205299
Molecular FormulaC19H25BrF2N2O3
Molecular Weight447.32 g/mol
Exact Mass446.10
IUPAC Nametert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](c1ccc(Br)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C19H25BrF2N2O3/c1-12(13-5-7-14(20)8-6-13)15(23-17(26)27-18(2,3)4)16(25)24-10-9-19(21,22)11-24/h5-8,12,15H,9-11H2,1-4H3,(H,23,26)/t12-,15-/m0/s1
InChIKeyJZEMLLBRGZFISB-WFASDCNBSA-N
XLogP4.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 54.31
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
{1-Benzyl-2-oxo-2-[2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidin-1-yl]-ethyl}-carbamic acid tert-butyl ester
CID 44353326
{1-[2-(1-Benzyl-3,3,3-trifluoro-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-2-methyl-propyl}-carbamic acid tert-butyl ester
CID 44366594
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate (CID 59205299) is tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate is C[C@@H](c1ccc(Br)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate?
The InChIKey is JZEMLLBRGZFISB-WFASDCNBSA-N. The full InChI is InChI=1S/C19H25BrF2N2O3/c1-12(13-5-7-14(20)8-6-13)15(23-17(26)27-18(2,3)4)16(25)24-10-9-19(21,22)11-24/h5-8,12,15H,9-11H2,1-4H3,(H,23,26)/t12-,15-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate has a molecular weight of 447.32 g/mol, XLogP of 4.31, 4 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)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59205299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).