(2S)-4-(4-tert-butylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid

C24H29ClN2O3 — CID 1206928

IUPAC(2S)-4-(4-tert-butylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESCC(C)(C)c1ccc(C(=O)C[C@@H](C(=O)O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C24H29ClN2O3/c1-24(2,3)18-9-7-17(8-10-18)22(28)16-21(23(29)30)27-13-11-26(12-14-27)20-6-4-5-19(25)15-20/h4-10,15,21H,11-14,16H2,1-3H3,(H,29,30)/t21-/m0/s1
InChIKeyKPFJCXNJEVEOEB-NRFANRHFSA-N
MW428.96 g/mol
LogP4.49
Rot. Bonds6

About (2S)-4-(4-tert-butylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid

(2S)-4-(4-tert-butylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 1206928) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is (2S)-4-(4-tert-butylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-tert-butylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
PubChem CID1206928
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name(2S)-4-(4-tert-butylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESCC(C)(C)c1ccc(C(=O)C[C@@H](C(=O)O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C24H29ClN2O3/c1-24(2,3)18-9-7-17(8-10-18)22(28)16-21(23(29)30)27-13-11-26(12-14-27)20-6-4-5-19(25)15-20/h4-10,15,21H,11-14,16H2,1-3H3,(H,29,30)/t21-/m0/s1
InChIKeyKPFJCXNJEVEOEB-NRFANRHFSA-N
XLogP4.49
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-4-(4-tert-butylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

2-amino-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]ethanone
CID 83971734
(4-tert-butylphenyl)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-4,5-dihydroimidazol-1-yl]methanone
CID 53200218
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 751483
3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 51717752
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 35025394
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241457
(3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 7317261
2-(4-chlorophenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 56548042
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 788974

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-tert-butylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(4-tert-butylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid (CID 1206928) is (2S)-4-(4-tert-butylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(4-tert-butylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(4-tert-butylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid is CC(C)(C)c1ccc(C(=O)C[C@@H](C(=O)O)N2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of (2S)-4-(4-tert-butylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is KPFJCXNJEVEOEB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-24(2,3)18-9-7-17(8-10-18)22(28)16-21(23(29)30)27-13-11-26(12-14-27)20-6-4-5-19(25)15-20/h4-10,15,21H,11-14,16H2,1-3H3,(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-4-(4-tert-butylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
(2S)-4-(4-tert-butylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 428.96 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-tert-butylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 1206928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).