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

C14H22N2O3S — CID 174721923

IUPACtert-butyl formate;piperidin-1-yl(1,3-thiazol-2-yl)methanone
SMILESCC(C)(C)OC=O.O=C(c1nccs1)N1CCCCC1
InChIInChI=1S/C9H12N2OS.C5H10O2/c12-9(8-10-4-7-13-8)11-5-2-1-3-6-11;1-5(2,3)7-4-6/h4,7H,1-3,5-6H2;4H,1-3H3
InChIKeyGRWULOUHXOTWCK-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.73
Rot. Bonds2

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

tert-butyl formate;piperidin-1-yl(1,3-thiazol-2-yl)methanone (PubChem CID 174721923) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is tert-butyl formate;piperidin-1-yl(1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Nametert-butyl formate;piperidin-1-yl(1,3-thiazol-2-yl)methanone
PubChem CID174721923
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Nametert-butyl formate;piperidin-1-yl(1,3-thiazol-2-yl)methanone
SMILESCC(C)(C)OC=O.O=C(c1nccs1)N1CCCCC1
InChIInChI=1S/C9H12N2OS.C5H10O2/c12-9(8-10-4-7-13-8)11-5-2-1-3-6-11;1-5(2,3)7-4-6/h4,7H,1-3,5-6H2;4H,1-3H3
InChIKeyGRWULOUHXOTWCK-UHFFFAOYSA-N
XLogP2.73
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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;piperidin-1-yl(1,3-thiazol-2-yl)methanone?
The IUPAC name of tert-butyl formate;piperidin-1-yl(1,3-thiazol-2-yl)methanone (CID 174721923) is tert-butyl formate;piperidin-1-yl(1,3-thiazol-2-yl)methanone.
What is the SMILES notation for tert-butyl formate;piperidin-1-yl(1,3-thiazol-2-yl)methanone?
The canonical SMILES for tert-butyl formate;piperidin-1-yl(1,3-thiazol-2-yl)methanone is CC(C)(C)OC=O.O=C(c1nccs1)N1CCCCC1.
What is the InChIKey of tert-butyl formate;piperidin-1-yl(1,3-thiazol-2-yl)methanone?
The InChIKey is GRWULOUHXOTWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS.C5H10O2/c12-9(8-10-4-7-13-8)11-5-2-1-3-6-11;1-5(2,3)7-4-6/h4,7H,1-3,5-6H2;4H,1-3H3.
What are the key properties of tert-butyl formate;piperidin-1-yl(1,3-thiazol-2-yl)methanone?
tert-butyl formate;piperidin-1-yl(1,3-thiazol-2-yl)methanone has a molecular weight of 298.41 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;piperidin-1-yl(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 174721923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).