tert-butyl (4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate

C20H25BrN2O4 — CID 158413020

IUPACtert-butyl (4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)CC1C1=NC(=O)C(C)(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H25BrN2O4/c1-19(2,3)27-18(26)23-11-14(24)9-16(23)15-10-20(4,17(25)22-15)12-5-7-13(21)8-6-12/h5-8,14,16,24H,9-11H2,1-4H3/t14-,16?,20?/m1/s1
InChIKeyPHOKMIFQQQWOFX-PCVOSPCESA-N
MW437.33 g/mol
LogP3.45
Rot. Bonds2

About tert-butyl (4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 158413020) has the molecular formula C20H25BrN2O4 and a molecular weight of 437.33 g/mol. Its IUPAC name is tert-butyl (4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID158413020
Molecular FormulaC20H25BrN2O4
Molecular Weight437.33 g/mol
Exact Mass436.10
IUPAC Nametert-butyl (4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)CC1C1=NC(=O)C(C)(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H25BrN2O4/c1-19(2,3)27-18(26)23-11-14(24)9-16(23)15-10-20(4,17(25)22-15)12-5-7-13(21)8-6-12/h5-8,14,16,24H,9-11H2,1-4H3/t14-,16?,20?/m1/s1
InChIKeyPHOKMIFQQQWOFX-PCVOSPCESA-N
XLogP3.45
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4R)-2-[(4S)-4-[4-(2-fluorophenyl)phenyl]-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 157959342
tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 58490365
tert-butyl (2S,4R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 58490638
tert-butyl (2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 149446249
tert-butyl (4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 157353939
tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (4R)-4-hydroxy-2-[N-propanoyl-C-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbonimidoyl]pyrrolidine-1-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157545175
tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 158413021
tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 157545176
N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
CID 157651798
4-(4-bromophenyl)-2-[(4R)-4-hydroxypyrrolidin-2-yl]-4-methyl-3H-pyrrol-5-one
CID 158413019
tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 161342963

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate (CID 158413020) is tert-butyl (4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)CC1C1=NC(=O)C(C)(c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl (4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is PHOKMIFQQQWOFX-PCVOSPCESA-N. The full InChI is InChI=1S/C20H25BrN2O4/c1-19(2,3)27-18(26)23-11-14(24)9-16(23)15-10-20(4,17(25)22-15)12-5-7-13(21)8-6-12/h5-8,14,16,24H,9-11H2,1-4H3/t14-,16?,20?/m1/s1.
What are the key properties of tert-butyl (4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 437.33 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 158413020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).