tert-butyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate

C16H23ClN2O5 — CID 46933340

IUPACtert-butyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2oc(CCl)cc(=O)c2O)CC1
InChIInChI=1S/C16H23ClN2O5/c1-16(2,3)24-15(22)19-6-4-18(5-7-19)10-13-14(21)12(20)8-11(9-17)23-13/h8,21H,4-7,9-10H2,1-3H3
InChIKeyOMUZXOSLSRXNPR-UHFFFAOYSA-N
MW358.82 g/mol
LogP2.14
Rot. Bonds3

About tert-butyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 46933340) has the molecular formula C16H23ClN2O5 and a molecular weight of 358.82 g/mol. Its IUPAC name is tert-butyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate
PubChem CID46933340
Molecular FormulaC16H23ClN2O5
Molecular Weight358.82 g/mol
Exact Mass358.13
IUPAC Nametert-butyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2oc(CCl)cc(=O)c2O)CC1
InChIInChI=1S/C16H23ClN2O5/c1-16(2,3)24-15(22)19-6-4-18(5-7-19)10-13-14(21)12(20)8-11(9-17)23-13/h8,21H,4-7,9-10H2,1-3H3
InChIKeyOMUZXOSLSRXNPR-UHFFFAOYSA-N
XLogP2.14
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate (CID 46933340) is tert-butyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2oc(CCl)cc(=O)c2O)CC1.
What is the InChIKey of tert-butyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is OMUZXOSLSRXNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O5/c1-16(2,3)24-15(22)19-6-4-18(5-7-19)10-13-14(21)12(20)8-11(9-17)23-13/h8,21H,4-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 358.82 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 46933340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).