1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethanesulfonic acid

C13H21F2NO7S — CID 129070689

IUPAC1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethanesulfonic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OCC(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C13H21F2NO7S/c1-12(2,3)23-11(18)16-6-4-9(5-7-16)10(17)22-8-13(14,15)24(19,20)21/h9H,4-8H2,1-3H3,(H,19,20,21)
InChIKeyCRUSCFRSFLQVEW-UHFFFAOYSA-N
MW373.37 g/mol
LogP1.66
Rot. Bonds4

About 1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethanesulfonic acid

1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethanesulfonic acid (PubChem CID 129070689) has the molecular formula C13H21F2NO7S and a molecular weight of 373.37 g/mol. Its IUPAC name is 1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethanesulfonic acid
PubChem CID129070689
Molecular FormulaC13H21F2NO7S
Molecular Weight373.37 g/mol
Exact Mass373.10
IUPAC Name1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethanesulfonic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OCC(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C13H21F2NO7S/c1-12(2,3)23-11(18)16-6-4-9(5-7-16)10(17)22-8-13(14,15)24(19,20)21/h9H,4-8H2,1-3H3,(H,19,20,21)
InChIKeyCRUSCFRSFLQVEW-UHFFFAOYSA-N
XLogP1.66
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-[(trifluoromethanesulfonyloxy)methyl]piperidine-1-carboxylate
CID 56973575
1-O-Tert-butyl 4-O-methyl 4-chlorosulfonylpiperidine-1,4-dicarboxylate
CID 137943044
1,1,2,2,3,3-Hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
CID 59833724
1-tert-Butyl 4-ethyl 3-(((trifluoromethyl)sulfonyl)oxy)piperidine-1,4-dicarboxylate
CID 87885300
1,1-Difluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-2-oxoethanesulfonic acid
CID 89985395
1,1-Difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoethanesulfonic acid
CID 89985396
1,1-Difluoro-2-oxo-2-[4-(2,2,2-trifluoroethoxycarbonyl)piperidin-1-yl]ethanesulfonic acid
CID 90131004
1,1-Difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-2-oxoethanesulfonic acid
CID 122518949
3,3,3-Trifluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid
CID 129061709
3,3,3-Trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid
CID 129061745
1,1,3,3,3-Pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid
CID 129070594
1,1,3,3,3-Pentafluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid
CID 129070595

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethanesulfonic acid (CID 129070689) is 1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethanesulfonic acid is CC(C)(C)OC(=O)N1CCC(C(=O)OCC(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethanesulfonic acid?
The InChIKey is CRUSCFRSFLQVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO7S/c1-12(2,3)23-11(18)16-6-4-9(5-7-16)10(17)22-8-13(14,15)24(19,20)21/h9H,4-8H2,1-3H3,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethanesulfonic acid?
1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethanesulfonic acid has a molecular weight of 373.37 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 129070689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).