tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate

C18H21BrF2N2O4 — CID 70663882

IUPACtert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1C(=O)NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrF2N2O4/c1-17(2,3)27-16(26)23-10-18(20,21)8-13(23)15(25)22-9-14(24)11-4-6-12(19)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,22,25)
InChIKeyOYHFBYXGNGFKLE-UHFFFAOYSA-N
MW447.28 g/mol
LogP3.39
Rot. Bonds4

About tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 70663882) has the molecular formula C18H21BrF2N2O4 and a molecular weight of 447.28 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID70663882
Molecular FormulaC18H21BrF2N2O4
Molecular Weight447.28 g/mol
Exact Mass446.07
IUPAC Nametert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1C(=O)NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrF2N2O4/c1-17(2,3)27-16(26)23-10-18(20,21)8-13(23)15(25)22-9-14(24)11-4-6-12(19)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,22,25)
InChIKeyOYHFBYXGNGFKLE-UHFFFAOYSA-N
XLogP3.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 70663882) is tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC1C(=O)NCC(=O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is OYHFBYXGNGFKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrF2N2O4/c1-17(2,3)27-16(26)23-10-18(20,21)8-13(23)15(25)22-9-14(24)11-4-6-12(19)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 447.28 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 70663882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).