2,2,2-trichloroethyl N-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-piperidin-4-ylcarbamate

C15H19Cl3N2O5 — CID 87437219

IUPAC2,2,2-trichloroethyl N-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-piperidin-4-ylcarbamate
SMILESCOc1coc(CN(C(=O)OCC(Cl)(Cl)Cl)C2CCNCC2)cc1=O
InChIInChI=1S/C15H19Cl3N2O5/c1-23-13-8-24-11(6-12(13)21)7-20(10-2-4-19-5-3-10)14(22)25-9-15(16,17)18/h6,8,10,19H,2-5,7,9H2,1H3
InChIKeyJDWOTFSOSNNLRB-UHFFFAOYSA-N
MW413.69 g/mol
LogP2.71
Rot. Bonds5

About 2,2,2-trichloroethyl N-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-piperidin-4-ylcarbamate

2,2,2-trichloroethyl N-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-piperidin-4-ylcarbamate (PubChem CID 87437219) has the molecular formula C15H19Cl3N2O5 and a molecular weight of 413.69 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-piperidin-4-ylcarbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-piperidin-4-ylcarbamate
PubChem CID87437219
Molecular FormulaC15H19Cl3N2O5
Molecular Weight413.69 g/mol
Exact Mass412.04
IUPAC Name2,2,2-trichloroethyl N-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-piperidin-4-ylcarbamate
SMILESCOc1coc(CN(C(=O)OCC(Cl)(Cl)Cl)C2CCNCC2)cc1=O
InChIInChI=1S/C15H19Cl3N2O5/c1-23-13-8-24-11(6-12(13)21)7-20(10-2-4-19-5-3-10)14(22)25-9-15(16,17)18/h6,8,10,19H,2-5,7,9H2,1H3
InChIKeyJDWOTFSOSNNLRB-UHFFFAOYSA-N
XLogP2.71
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.69
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-piperidin-4-ylcarbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-piperidin-4-ylcarbamate (CID 87437219) is 2,2,2-trichloroethyl N-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-piperidin-4-ylcarbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-piperidin-4-ylcarbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-piperidin-4-ylcarbamate is COc1coc(CN(C(=O)OCC(Cl)(Cl)Cl)C2CCNCC2)cc1=O.
What is the InChIKey of 2,2,2-trichloroethyl N-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-piperidin-4-ylcarbamate?
The InChIKey is JDWOTFSOSNNLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl3N2O5/c1-23-13-8-24-11(6-12(13)21)7-20(10-2-4-19-5-3-10)14(22)25-9-15(16,17)18/h6,8,10,19H,2-5,7,9H2,1H3.
What are the key properties of 2,2,2-trichloroethyl N-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-piperidin-4-ylcarbamate?
2,2,2-trichloroethyl N-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-piperidin-4-ylcarbamate has a molecular weight of 413.69 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-piperidin-4-ylcarbamate is sourced from PubChem (CID 87437219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).