2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxylic acid

C15H22N2O4S — CID 138054099

IUPAC2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)21-14(20)17-6-4-10(5-7-17)8-12-16-11(9-22-12)13(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
InChIKeyLBFUNRJFMVBTSC-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.03
Rot. Bonds3

About 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 138054099) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID138054099
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)21-14(20)17-6-4-10(5-7-17)8-12-16-11(9-22-12)13(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
InChIKeyLBFUNRJFMVBTSC-UHFFFAOYSA-N
XLogP3.03
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 138054099) is 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(Cc2nc(C(=O)O)cs2)CC1.
What is the InChIKey of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LBFUNRJFMVBTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-15(2,3)21-14(20)17-6-4-10(5-7-17)8-12-16-11(9-22-12)13(18)19/h9-10H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 326.42 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 138054099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).