methyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate

C17H19Cl2NO4 — CID 69406475

IUPACmethyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)C(O)C1CCN(C(=O)C=Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H19Cl2NO4/c1-24-17(23)16(22)12-6-8-20(9-7-12)15(21)5-3-11-2-4-13(18)14(19)10-11/h2-5,10,12,16,22H,6-9H2,1H3
InChIKeySHWAHHHYDFOTRM-UHFFFAOYSA-N
MW372.25 g/mol
LogP2.78
Rot. Bonds4

About methyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate

methyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate (PubChem CID 69406475) has the molecular formula C17H19Cl2NO4 and a molecular weight of 372.25 g/mol. Its IUPAC name is methyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate
PubChem CID69406475
Molecular FormulaC17H19Cl2NO4
Molecular Weight372.25 g/mol
Exact Mass371.07
IUPAC Namemethyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)C(O)C1CCN(C(=O)C=Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H19Cl2NO4/c1-24-17(23)16(22)12-6-8-20(9-7-12)15(21)5-3-11-2-4-13(18)14(19)10-11/h2-5,10,12,16,22H,6-9H2,1H3
InChIKeySHWAHHHYDFOTRM-UHFFFAOYSA-N
XLogP2.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate?
The IUPAC name of methyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate (CID 69406475) is methyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate?
The canonical SMILES for methyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate is COC(=O)C(O)C1CCN(C(=O)C=Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of methyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate?
The InChIKey is SHWAHHHYDFOTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO4/c1-24-17(23)16(22)12-6-8-20(9-7-12)15(21)5-3-11-2-4-13(18)14(19)10-11/h2-5,10,12,16,22H,6-9H2,1H3.
What are the key properties of methyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate?
methyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate has a molecular weight of 372.25 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate is sourced from PubChem (CID 69406475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).