methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-yl]acetate

C23H22ClN3O5 — CID 51929508

IUPACmethyl (2R)-2-(2-chlorophenyl)-2-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-yl]acetate
SMILESCOC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1
InChIInChI=1S/C23H22ClN3O5/c1-25-21(29)15-8-7-14(13-17(15)22(25)30)20(28)27-11-9-26(10-12-27)19(23(31)32-2)16-5-3-4-6-18(16)24/h3-8,13,19H,9-12H2,1-2H3/t19-/m1/s1
InChIKeyCZCJVLWTSFLRKW-LJQANCHMSA-N
MW455.90 g/mol
LogP2.24
Rot. Bonds4

About methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-yl]acetate

methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-yl]acetate (PubChem CID 51929508) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(2-chlorophenyl)-2-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-yl]acetate
PubChem CID51929508
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Namemethyl (2R)-2-(2-chlorophenyl)-2-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-yl]acetate
SMILESCOC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1
InChIInChI=1S/C23H22ClN3O5/c1-25-21(29)15-8-7-14(13-17(15)22(25)30)20(28)27-11-9-26(10-12-27)19(23(31)32-2)16-5-3-4-6-18(16)24/h3-8,13,19H,9-12H2,1-2H3/t19-/m1/s1
InChIKeyCZCJVLWTSFLRKW-LJQANCHMSA-N
XLogP2.24
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-chlorophenyl)-2-[4-(3-ethoxy-4-methoxybenzoyl)piperazin-1-yl]acetate
CID 46553316
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CID 55818662
methyl (2S)-2-(2-chlorophenyl)-2-[4-(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)piperazin-1-yl]acetate
CID 37287107
methyl 2-(2-chlorophenyl)-2-[4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]acetate
CID 46553401
5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108534422
methyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
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methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
CID 25471955
methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 97254383
methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 37140293
methyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 31882195

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-yl]acetate?
The IUPAC name of methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-yl]acetate (CID 51929508) is methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-yl]acetate is COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1.
What is the InChIKey of methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-yl]acetate?
The InChIKey is CZCJVLWTSFLRKW-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-25-21(29)15-8-7-14(13-17(15)22(25)30)20(28)27-11-9-26(10-12-27)19(23(31)32-2)16-5-3-4-6-18(16)24/h3-8,13,19H,9-12H2,1-2H3/t19-/m1/s1.
What are the key properties of methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-yl]acetate?
methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-yl]acetate has a molecular weight of 455.90 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-yl]acetate is sourced from PubChem (CID 51929508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).