tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate

C18H22BrFN2O4 — CID 89488832

IUPACtert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H22BrFN2O4/c1-18(2,3)26-17(25)22-10-13(20)8-14(22)16(24)21-9-15(23)11-4-6-12(19)7-5-11/h4-7,13-14H,8-10H2,1-3H3,(H,21,24)/t13-,14+/m1/s1
InChIKeyPFCQFPROJFKSGQ-KGLIPLIRSA-N
MW429.29 g/mol
LogP3.10
Rot. Bonds4

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

tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 89488832) has the molecular formula C18H22BrFN2O4 and a molecular weight of 429.29 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID89488832
Molecular FormulaC18H22BrFN2O4
Molecular Weight429.29 g/mol
Exact Mass428.07
IUPAC Nametert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H22BrFN2O4/c1-18(2,3)26-17(25)22-10-13(20)8-14(22)16(24)21-9-15(23)11-4-6-12(19)7-5-11/h4-7,13-14H,8-10H2,1-3H3,(H,21,24)/t13-,14+/m1/s1
InChIKeyPFCQFPROJFKSGQ-KGLIPLIRSA-N
XLogP3.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 89488832) is tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCC(=O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is PFCQFPROJFKSGQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H22BrFN2O4/c1-18(2,3)26-17(25)22-10-13(20)8-14(22)16(24)21-9-15(23)11-4-6-12(19)7-5-11/h4-7,13-14H,8-10H2,1-3H3,(H,21,24)/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 429.29 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 89488832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).