methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazine-1-carboxylate

C19H25Cl2N3O4 — CID 15645978

IUPACmethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCC(O)C2)C1
InChIInChI=1S/C19H25Cl2N3O4/c1-28-19(27)23-6-7-24(14(11-23)10-22-5-4-15(25)12-22)18(26)9-13-2-3-16(20)17(21)8-13/h2-3,8,14-15,25H,4-7,9-12H2,1H3
InChIKeyLHUIHXOQXLITOP-UHFFFAOYSA-N
MW430.33 g/mol
LogP1.88
Rot. Bonds4

About methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazine-1-carboxylate

methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazine-1-carboxylate (PubChem CID 15645978) has the molecular formula C19H25Cl2N3O4 and a molecular weight of 430.33 g/mol. Its IUPAC name is methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazine-1-carboxylate
PubChem CID15645978
Molecular FormulaC19H25Cl2N3O4
Molecular Weight430.33 g/mol
Exact Mass429.12
IUPAC Namemethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCC(O)C2)C1
InChIInChI=1S/C19H25Cl2N3O4/c1-28-19(27)23-6-7-24(14(11-23)10-22-5-4-15(25)12-22)18(26)9-13-2-3-16(20)17(21)8-13/h2-3,8,14-15,25H,4-7,9-12H2,1H3
InChIKeyLHUIHXOQXLITOP-UHFFFAOYSA-N
XLogP1.88
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazine-1-carboxylate (CID 15645978) is methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCC(O)C2)C1.
What is the InChIKey of methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazine-1-carboxylate?
The InChIKey is LHUIHXOQXLITOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N3O4/c1-28-19(27)23-6-7-24(14(11-23)10-22-5-4-15(25)12-22)18(26)9-13-2-3-16(20)17(21)8-13/h2-3,8,14-15,25H,4-7,9-12H2,1H3.
What are the key properties of methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazine-1-carboxylate?
methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazine-1-carboxylate has a molecular weight of 430.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 15645978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).