methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate

C22H25ClN2O3 — CID 25471955

IUPACmethyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C22H25ClN2O3/c1-28-22(27)21(18-9-5-6-10-19(18)23)25-15-13-24(14-16-25)20(26)12-11-17-7-3-2-4-8-17/h2-10,21H,11-16H2,1H3/t21-/m0/s1
InChIKeySMPVZUDXSNRQOW-NRFANRHFSA-N
MW400.91 g/mol
LogP3.33
Rot. Bonds6

About methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate

methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate (PubChem CID 25471955) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
PubChem CID25471955
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C22H25ClN2O3/c1-28-22(27)21(18-9-5-6-10-19(18)23)25-15-13-24(14-16-25)20(26)12-11-17-7-3-2-4-8-17/h2-10,21H,11-16H2,1H3/t21-/m0/s1
InChIKeySMPVZUDXSNRQOW-NRFANRHFSA-N
XLogP3.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate (CID 25471955) is methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate is COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate?
The InChIKey is SMPVZUDXSNRQOW-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-28-22(27)21(18-9-5-6-10-19(18)23)25-15-13-24(14-16-25)20(26)12-11-17-7-3-2-4-8-17/h2-10,21H,11-16H2,1H3/t21-/m0/s1.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate?
methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate has a molecular weight of 400.91 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate is sourced from PubChem (CID 25471955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).