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

C19H25BrF2N2O3 — CID 70330380

IUPACtert-butyl N-[(3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](c1ccc(Br)cc1)C(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-SFVWDYPZSA-N
MW447.32 g/mol
LogP4.31
Rot. Bonds4

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

tert-butyl N-[(3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate (PubChem CID 70330380) has the molecular formula C19H25BrF2N2O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
PubChem CID70330380
Molecular FormulaC19H25BrF2N2O3
Molecular Weight447.32 g/mol
Exact Mass446.10
IUPAC Nametert-butyl N-[(3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](c1ccc(Br)cc1)C(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-SFVWDYPZSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate (CID 70330380) is tert-butyl N-[(3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate is C[C@@H](c1ccc(Br)cc1)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of tert-butyl N-[(3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate?
The InChIKey is JZEMLLBRGZFISB-SFVWDYPZSA-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-[(3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(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-[(3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70330380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).