2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylacetic acid

C12H21NO4S — CID 75481326

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylacetic acid
SMILESCC(C)(C)OC(=O)N1CCC(SCC(=O)O)CC1
InChIInChI=1S/C12H21NO4S/c1-12(2,3)17-11(16)13-6-4-9(5-7-13)18-8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyLXJMMJOCIYELSR-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.20
Rot. Bonds3

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylacetic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylacetic acid (PubChem CID 75481326) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylacetic acid
PubChem CID75481326
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylacetic acid
SMILESCC(C)(C)OC(=O)N1CCC(SCC(=O)O)CC1
InChIInChI=1S/C12H21NO4S/c1-12(2,3)17-11(16)13-6-4-9(5-7-13)18-8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyLXJMMJOCIYELSR-UHFFFAOYSA-N
XLogP2.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylacetic acid (CID 75481326) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylacetic acid is CC(C)(C)OC(=O)N1CCC(SCC(=O)O)CC1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylacetic acid?
The InChIKey is LXJMMJOCIYELSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-12(2,3)17-11(16)13-6-4-9(5-7-13)18-8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylacetic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylacetic acid has a molecular weight of 275.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 75481326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).