[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate

C23H24BrNO4 — CID 40977140

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@H](C)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1
InChIInChI=1S/C23H24BrNO4/c1-3-15(2)16-6-10-20(11-7-16)25-13-18(12-22(25)27)23(28)29-14-21(26)17-4-8-19(24)9-5-17/h4-11,15,18H,3,12-14H2,1-2H3/t15-,18-/m0/s1
InChIKeyIGAXZLKMGYDTBM-YJBOKZPZSA-N
MW458.35 g/mol
LogP4.74
Rot. Bonds7

About [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 40977140) has the molecular formula C23H24BrNO4 and a molecular weight of 458.35 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID40977140
Molecular FormulaC23H24BrNO4
Molecular Weight458.35 g/mol
Exact Mass457.09
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@H](C)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1
InChIInChI=1S/C23H24BrNO4/c1-3-15(2)16-6-10-20(11-7-16)25-13-18(12-22(25)27)23(28)29-14-21(26)17-4-8-19(24)9-5-17/h4-11,15,18H,3,12-14H2,1-2H3/t15-,18-/m0/s1
InChIKeyIGAXZLKMGYDTBM-YJBOKZPZSA-N
XLogP4.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1102129
[2-(4-nitrophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 987352
[2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 11837717
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 98106940
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(4-bromophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 126007311
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 98280667
[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3611879
[2-(4-bromophenyl)-2-oxoethyl] 1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate
CID 3119567
[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 3840227
[2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4043923
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871376
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1040869

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (CID 40977140) is [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is CC[C@H](C)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IGAXZLKMGYDTBM-YJBOKZPZSA-N. The full InChI is InChI=1S/C23H24BrNO4/c1-3-15(2)16-6-10-20(11-7-16)25-13-18(12-22(25)27)23(28)29-14-21(26)17-4-8-19(24)9-5-17/h4-11,15,18H,3,12-14H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 458.35 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 40977140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).