1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperidine-4-carboxylic acid

C12H21NO6S — CID 68767904

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(S(C)(=O)=O)CC1
InChIInChI=1S/C12H21NO6S/c1-11(2,3)19-10(16)13-7-5-12(6-8-13,9(14)15)20(4,17)18/h5-8H2,1-4H3,(H,14,15)
InChIKeyFOZPYZXHNXXAHO-UHFFFAOYSA-N
MW307.37 g/mol
LogP0.89
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperidine-4-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperidine-4-carboxylic acid (PubChem CID 68767904) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperidine-4-carboxylic acid
PubChem CID68767904
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(S(C)(=O)=O)CC1
InChIInChI=1S/C12H21NO6S/c1-11(2,3)19-10(16)13-7-5-12(6-8-13,9(14)15)20(4,17)18/h5-8H2,1-4H3,(H,14,15)
InChIKeyFOZPYZXHNXXAHO-UHFFFAOYSA-N
XLogP0.89
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperidine-4-carboxylic acid (CID 68767904) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperidine-4-carboxylic acid?
The InChIKey is FOZPYZXHNXXAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-11(2,3)19-10(16)13-7-5-12(6-8-13,9(14)15)20(4,17)18/h5-8H2,1-4H3,(H,14,15).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperidine-4-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperidine-4-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 68767904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).