[4,5-diacetyloxy-1-(thiophen-2-ylmethyl)piperidin-3-yl] acetate

C16H21NO6S — CID 167524772

IUPAC[4,5-diacetyloxy-1-(thiophen-2-ylmethyl)piperidin-3-yl] acetate
SMILESCC(=O)OC1CN(Cc2cccs2)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H21NO6S/c1-10(18)21-14-8-17(7-13-5-4-6-24-13)9-15(22-11(2)19)16(14)23-12(3)20/h4-6,14-16H,7-9H2,1-3H3
InChIKeyXIKLPDGEYCNXMB-UHFFFAOYSA-N
MW355.41 g/mol
LogP1.36
Rot. Bonds5

About [4,5-diacetyloxy-1-(thiophen-2-ylmethyl)piperidin-3-yl] acetate

[4,5-diacetyloxy-1-(thiophen-2-ylmethyl)piperidin-3-yl] acetate (PubChem CID 167524772) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is [4,5-diacetyloxy-1-(thiophen-2-ylmethyl)piperidin-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-1-(thiophen-2-ylmethyl)piperidin-3-yl] acetate
PubChem CID167524772
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name[4,5-diacetyloxy-1-(thiophen-2-ylmethyl)piperidin-3-yl] acetate
SMILESCC(=O)OC1CN(Cc2cccs2)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H21NO6S/c1-10(18)21-14-8-17(7-13-5-4-6-24-13)9-15(22-11(2)19)16(14)23-12(3)20/h4-6,14-16H,7-9H2,1-3H3
InChIKeyXIKLPDGEYCNXMB-UHFFFAOYSA-N
XLogP1.36
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-1-(thiophen-2-ylmethyl)piperidin-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-1-(thiophen-2-ylmethyl)piperidin-3-yl] acetate (CID 167524772) is [4,5-diacetyloxy-1-(thiophen-2-ylmethyl)piperidin-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-1-(thiophen-2-ylmethyl)piperidin-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-1-(thiophen-2-ylmethyl)piperidin-3-yl] acetate is CC(=O)OC1CN(Cc2cccs2)CC(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-1-(thiophen-2-ylmethyl)piperidin-3-yl] acetate?
The InChIKey is XIKLPDGEYCNXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-10(18)21-14-8-17(7-13-5-4-6-24-13)9-15(22-11(2)19)16(14)23-12(3)20/h4-6,14-16H,7-9H2,1-3H3.
What are the key properties of [4,5-diacetyloxy-1-(thiophen-2-ylmethyl)piperidin-3-yl] acetate?
[4,5-diacetyloxy-1-(thiophen-2-ylmethyl)piperidin-3-yl] acetate has a molecular weight of 355.41 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-1-(thiophen-2-ylmethyl)piperidin-3-yl] acetate is sourced from PubChem (CID 167524772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).