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

C16H27N3O3S — CID 71294904

IUPACtert-butyl 2-[amino-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate
SMILESCc1nc(C(N)C2CCCCN2C(=O)OC(C)(C)C)sc1CO
InChIInChI=1S/C16H27N3O3S/c1-10-12(9-20)23-14(18-10)13(17)11-7-5-6-8-19(11)15(21)22-16(2,3)4/h11,13,20H,5-9,17H2,1-4H3
InChIKeyVPPWFGKNAJUVEY-UHFFFAOYSA-N
MW341.48 g/mol
LogP2.73
Rot. Bonds3

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

tert-butyl 2-[amino-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 71294904) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is tert-butyl 2-[amino-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[amino-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate
PubChem CID71294904
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Nametert-butyl 2-[amino-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate
SMILESCc1nc(C(N)C2CCCCN2C(=O)OC(C)(C)C)sc1CO
InChIInChI=1S/C16H27N3O3S/c1-10-12(9-20)23-14(18-10)13(17)11-7-5-6-8-19(11)15(21)22-16(2,3)4/h11,13,20H,5-9,17H2,1-4H3
InChIKeyVPPWFGKNAJUVEY-UHFFFAOYSA-N
XLogP2.73
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[amino-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[amino-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate (CID 71294904) is tert-butyl 2-[amino-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[amino-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[amino-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate is Cc1nc(C(N)C2CCCCN2C(=O)OC(C)(C)C)sc1CO.
What is the InChIKey of tert-butyl 2-[amino-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is VPPWFGKNAJUVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-10-12(9-20)23-14(18-10)13(17)11-7-5-6-8-19(11)15(21)22-16(2,3)4/h11,13,20H,5-9,17H2,1-4H3.
What are the key properties of tert-butyl 2-[amino-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate?
tert-butyl 2-[amino-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 341.48 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[amino-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71294904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).