1-hydroperoxyperoxybut-2-yne;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate

C23H31Cl2N3O7 — CID 162111340

IUPAC1-hydroperoxyperoxybut-2-yne;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
SMILESCC#CCOOOO.COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIInChI=1S/C19H25Cl2N3O3.C4H6O4/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14;1-2-3-4-6-8-7-5/h4-5,10,15H,2-3,6-9,11-13H2,1H3;5H,4H2,1H3
InChIKeyZGEQXBKRVWZMMU-UHFFFAOYSA-N
MW532.42 g/mol
LogP3.27
Rot. Bonds7

About 1-hydroperoxyperoxybut-2-yne;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate

1-hydroperoxyperoxybut-2-yne;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate (PubChem CID 162111340) has the molecular formula C23H31Cl2N3O7 and a molecular weight of 532.42 g/mol. Its IUPAC name is 1-hydroperoxyperoxybut-2-yne;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name1-hydroperoxyperoxybut-2-yne;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
PubChem CID162111340
Molecular FormulaC23H31Cl2N3O7
Molecular Weight532.42 g/mol
Exact Mass531.15
IUPAC Name1-hydroperoxyperoxybut-2-yne;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
SMILESCC#CCOOOO.COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIInChI=1S/C19H25Cl2N3O3.C4H6O4/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14;1-2-3-4-6-8-7-5/h4-5,10,15H,2-3,6-9,11-13H2,1H3;5H,4H2,1H3
InChIKeyZGEQXBKRVWZMMU-UHFFFAOYSA-N
XLogP3.27
TPSA101.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 15645960
but-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
CID 70362034
methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[[2-[3,4-dichloro-2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]oxymethyl]piperazine-1-carboxylate
CID 10211860
2-(3,4-dichlorophenyl)-1-[(2R)-4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 15432851
2-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]acetic acid
CID 22707187
methyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate
CID 19898853
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride
CID 161201600
4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride
CID 22707199
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 18394531
2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 18394530

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxyperoxybut-2-yne;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of 1-hydroperoxyperoxybut-2-yne;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate (CID 162111340) is 1-hydroperoxyperoxybut-2-yne;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for 1-hydroperoxyperoxybut-2-yne;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for 1-hydroperoxyperoxybut-2-yne;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate is CC#CCOOOO.COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1.
What is the InChIKey of 1-hydroperoxyperoxybut-2-yne;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
The InChIKey is ZGEQXBKRVWZMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N3O3.C4H6O4/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14;1-2-3-4-6-8-7-5/h4-5,10,15H,2-3,6-9,11-13H2,1H3;5H,4H2,1H3.
What are the key properties of 1-hydroperoxyperoxybut-2-yne;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
1-hydroperoxyperoxybut-2-yne;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate has a molecular weight of 532.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxyperoxybut-2-yne;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 162111340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).