tert-butyl formate;1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanol

C15H26N2O3S — CID 174750957

IUPACtert-butyl formate;1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanol
SMILESCC(C)(C)OC=O.CC(O)c1csc(C2CCNCC2)n1
InChIInChI=1S/C10H16N2OS.C5H10O2/c1-7(13)9-6-14-10(12-9)8-2-4-11-5-3-8;1-5(2,3)7-4-6/h6-8,11,13H,2-5H2,1H3;4H,1-3H3
InChIKeyVVWFSMIFMCUBHC-UHFFFAOYSA-N
MW314.45 g/mol
LogP2.62
Rot. Bonds3

About tert-butyl formate;1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanol

tert-butyl formate;1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanol (PubChem CID 174750957) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is tert-butyl formate;1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanol.

Molecular Properties

Compound Nametert-butyl formate;1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanol
PubChem CID174750957
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Nametert-butyl formate;1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanol
SMILESCC(C)(C)OC=O.CC(O)c1csc(C2CCNCC2)n1
InChIInChI=1S/C10H16N2OS.C5H10O2/c1-7(13)9-6-14-10(12-9)8-2-4-11-5-3-8;1-5(2,3)7-4-6/h6-8,11,13H,2-5H2,1H3;4H,1-3H3
InChIKeyVVWFSMIFMCUBHC-UHFFFAOYSA-N
XLogP2.62
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanol?
The IUPAC name of tert-butyl formate;1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanol (CID 174750957) is tert-butyl formate;1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanol.
What is the SMILES notation for tert-butyl formate;1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanol?
The canonical SMILES for tert-butyl formate;1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanol is CC(C)(C)OC=O.CC(O)c1csc(C2CCNCC2)n1.
What is the InChIKey of tert-butyl formate;1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanol?
The InChIKey is VVWFSMIFMCUBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS.C5H10O2/c1-7(13)9-6-14-10(12-9)8-2-4-11-5-3-8;1-5(2,3)7-4-6/h6-8,11,13H,2-5H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanol?
tert-butyl formate;1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanol has a molecular weight of 314.45 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanol is sourced from PubChem (CID 174750957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).