3-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-cyclopropylpiperazin-1-yl]-3-oxopropanoic acid

C22H22Cl2N2O3 — CID 166034020

IUPAC3-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-cyclopropylpiperazin-1-yl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1C[C@H](C2CC2)N(c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H22Cl2N2O3/c23-16-5-3-15(4-6-16)20-13-25(21(27)11-22(28)29)12-19(14-1-2-14)26(20)18-9-7-17(24)8-10-18/h3-10,14,19-20H,1-2,11-13H2,(H,28,29)/t19-,20+/m1/s1
InChIKeySMEWYFLMSPPPJX-UXHICEINSA-N
MW433.34 g/mol
LogP4.64
Rot. Bonds5

About 3-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-cyclopropylpiperazin-1-yl]-3-oxopropanoic acid

3-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-cyclopropylpiperazin-1-yl]-3-oxopropanoic acid (PubChem CID 166034020) has the molecular formula C22H22Cl2N2O3 and a molecular weight of 433.34 g/mol. Its IUPAC name is 3-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-cyclopropylpiperazin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-cyclopropylpiperazin-1-yl]-3-oxopropanoic acid
PubChem CID166034020
Molecular FormulaC22H22Cl2N2O3
Molecular Weight433.34 g/mol
Exact Mass432.10
IUPAC Name3-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-cyclopropylpiperazin-1-yl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1C[C@H](C2CC2)N(c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H22Cl2N2O3/c23-16-5-3-15(4-6-16)20-13-25(21(27)11-22(28)29)12-19(14-1-2-14)26(20)18-9-7-17(24)8-10-18/h3-10,14,19-20H,1-2,11-13H2,(H,28,29)/t19-,20+/m1/s1
InChIKeySMEWYFLMSPPPJX-UXHICEINSA-N
XLogP4.64
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid
CID 166034025
lithium;3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid;ethyl 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoate;hydroxide
CID 167667807
4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-chlorophenyl)methylidene]-4-oxobutanoic acid
CID 69054034
3,4-bis(4-chlorophenyl)piperazine-1-carbonyl chloride;chloromethane;ethane
CID 143237932
2-[2-(4-chlorophenyl)azepan-1-yl]acetic acid
CID 119135905
2-[3-(4-chlorophenyl)piperidin-1-yl]acetic acid
CID 131892982
1-[2-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 154848741
3-(4-chlorophenyl)-N-(2-hydroxy-2-methylpropyl)azetidine-1-carboxamide
CID 20744171
2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 170160022
3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid
CID 62230261
2-amino-1-[2-(4-chlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119288410
2-(4-chlorophenyl)-1-(2-cyclopropylpyrrolidin-1-yl)ethanone
CID 110871785

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-cyclopropylpiperazin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-cyclopropylpiperazin-1-yl]-3-oxopropanoic acid (CID 166034020) is 3-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-cyclopropylpiperazin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-cyclopropylpiperazin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-cyclopropylpiperazin-1-yl]-3-oxopropanoic acid is O=C(O)CC(=O)N1C[C@H](C2CC2)N(c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-cyclopropylpiperazin-1-yl]-3-oxopropanoic acid?
The InChIKey is SMEWYFLMSPPPJX-UXHICEINSA-N. The full InChI is InChI=1S/C22H22Cl2N2O3/c23-16-5-3-15(4-6-16)20-13-25(21(27)11-22(28)29)12-19(14-1-2-14)26(20)18-9-7-17(24)8-10-18/h3-10,14,19-20H,1-2,11-13H2,(H,28,29)/t19-,20+/m1/s1.
What are the key properties of 3-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-cyclopropylpiperazin-1-yl]-3-oxopropanoic acid?
3-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-cyclopropylpiperazin-1-yl]-3-oxopropanoic acid has a molecular weight of 433.34 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-cyclopropylpiperazin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 166034020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).