3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid

C14H22F3NO7S — CID 129061745

IUPAC3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C14H22F3NO7S/c1-13(2,3)25-12(20)18-6-4-9(5-7-18)11(19)24-10(14(15,16)17)8-26(21,22)23/h9-10H,4-8H2,1-3H3,(H,21,22,23)
InChIKeyMJVARZFHNIGMDL-UHFFFAOYSA-N
MW405.39 g/mol
LogP2.00
Rot. Bonds4

About 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 129061745) has the molecular formula C14H22F3NO7S and a molecular weight of 405.39 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid
PubChem CID129061745
Molecular FormulaC14H22F3NO7S
Molecular Weight405.39 g/mol
Exact Mass405.11
IUPAC Name3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C14H22F3NO7S/c1-13(2,3)25-12(20)18-6-4-9(5-7-18)11(19)24-10(14(15,16)17)8-26(21,22)23/h9-10H,4-8H2,1-3H3,(H,21,22,23)
InChIKeyMJVARZFHNIGMDL-UHFFFAOYSA-N
XLogP2.00
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic 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 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid (CID 129061745) is 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid is CC(C)(C)OC(=O)N1CCC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is MJVARZFHNIGMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO7S/c1-13(2,3)25-12(20)18-6-4-9(5-7-18)11(19)24-10(14(15,16)17)8-26(21,22)23/h9-10H,4-8H2,1-3H3,(H,21,22,23).
What are the key properties of 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 405.39 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 129061745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).