tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

C14H22N2O3S — CID 134349499

IUPACtert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(CO)s2)CC1
InChIInChI=1S/C14H22N2O3S/c1-14(2,3)19-13(18)16-6-4-10(5-7-16)12-15-8-11(9-17)20-12/h8,10,17H,4-7,9H2,1-3H3
InChIKeyBQPZCECJSWBFEO-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.75
Rot. Bonds2

About tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 134349499) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID134349499
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Nametert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(CO)s2)CC1
InChIInChI=1S/C14H22N2O3S/c1-14(2,3)19-13(18)16-6-4-10(5-7-16)12-15-8-11(9-17)20-12/h8,10,17H,4-7,9H2,1-3H3
InChIKeyBQPZCECJSWBFEO-UHFFFAOYSA-N
XLogP2.75
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 134349499) is tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncc(CO)s2)CC1.
What is the InChIKey of tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is BQPZCECJSWBFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-14(2,3)19-13(18)16-6-4-10(5-7-16)12-15-8-11(9-17)20-12/h8,10,17H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134349499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).