1-(2,2-difluoro-2-sulfinoacetyl)piperidine-4-carboxylic acid

C8H11F2NO5S — CID 123694460

IUPAC1-(2,2-difluoro-2-sulfinoacetyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C(F)(F)S(=O)O)CC1
InChIInChI=1S/C8H11F2NO5S/c9-8(10,17(15)16)7(14)11-3-1-5(2-4-11)6(12)13/h5H,1-4H2,(H,12,13)(H,15,16)
InChIKeyQRUJSVXGJNDFJP-UHFFFAOYSA-N
MW271.24 g/mol
LogP0.12
Rot. Bonds3

About 1-(2,2-difluoro-2-sulfinoacetyl)piperidine-4-carboxylic acid

1-(2,2-difluoro-2-sulfinoacetyl)piperidine-4-carboxylic acid (PubChem CID 123694460) has the molecular formula C8H11F2NO5S and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-(2,2-difluoro-2-sulfinoacetyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoro-2-sulfinoacetyl)piperidine-4-carboxylic acid
PubChem CID123694460
Molecular FormulaC8H11F2NO5S
Molecular Weight271.24 g/mol
Exact Mass271.03
IUPAC Name1-(2,2-difluoro-2-sulfinoacetyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C(F)(F)S(=O)O)CC1
InChIInChI=1S/C8H11F2NO5S/c9-8(10,17(15)16)7(14)11-3-1-5(2-4-11)6(12)13/h5H,1-4H2,(H,12,13)(H,15,16)
InChIKeyQRUJSVXGJNDFJP-UHFFFAOYSA-N
XLogP0.12
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4,4,4-Trifluoro-3-sulfanylbutanoyl)piperidine-4-carboxylic acid
CID 177647206
1-[3,3,3-Trifluoro-2-(sulfanylmethyl)propanoyl]piperidine-4-carboxylic acid
CID 177647801
1-(2,2,2-Trifluoroacetyl)piperidine-4-carboxylic acid
CID 4552138
1-(3,3,3-Trifluoropropanoyl)piperidine-4-carboxylic acid
CID 16772983
Sodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid
CID 58527730
1-(1,1,2,2,3,3-Hexafluoropropylsulfonyl)piperidine-4-carboxylic acid
CID 58527731
1-Acetylpiperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69364652
1-(1,1,2,2,3,3-Hexafluoro-3-sulfopropyl)sulfonylpiperidine-4-carboxylic acid
CID 88875288
1,1-Difluoro-2-oxo-2-[4-(2,2,2-trifluoroethoxycarbonyl)piperidin-1-yl]ethanesulfonic acid
CID 90131004
1-(2,2-Difluoro-2-sulfoacetyl)piperidine-4-carboxylic acid
CID 90329063
3-(4-Carboxypiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 141650531
1-(4,4,4-Trifluorobutanoyl)piperidine-4-carboxylic acid
CID 53216155

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-2-sulfinoacetyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2,2-difluoro-2-sulfinoacetyl)piperidine-4-carboxylic acid (CID 123694460) is 1-(2,2-difluoro-2-sulfinoacetyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoro-2-sulfinoacetyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoro-2-sulfinoacetyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)C(F)(F)S(=O)O)CC1.
What is the InChIKey of 1-(2,2-difluoro-2-sulfinoacetyl)piperidine-4-carboxylic acid?
The InChIKey is QRUJSVXGJNDFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO5S/c9-8(10,17(15)16)7(14)11-3-1-5(2-4-11)6(12)13/h5H,1-4H2,(H,12,13)(H,15,16).
What are the key properties of 1-(2,2-difluoro-2-sulfinoacetyl)piperidine-4-carboxylic acid?
1-(2,2-difluoro-2-sulfinoacetyl)piperidine-4-carboxylic acid has a molecular weight of 271.24 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-2-sulfinoacetyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 123694460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).