methyl 1-[(6-fluoro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate

C12H15FN2O4S — CID 150918782

IUPACmethyl 1-[(6-fluoro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(F)nc2)CC1
InChIInChI=1S/C12H15FN2O4S/c1-19-12(16)9-4-6-15(7-5-9)20(17,18)10-2-3-11(13)14-8-10/h2-3,8-9H,4-7H2,1H3
InChIKeyLDOMGEGPKZYZHL-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.79
Rot. Bonds3

About methyl 1-[(6-fluoro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate

methyl 1-[(6-fluoro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate (PubChem CID 150918782) has the molecular formula C12H15FN2O4S and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 1-[(6-fluoro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(6-fluoro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate
PubChem CID150918782
Molecular FormulaC12H15FN2O4S
Molecular Weight302.33 g/mol
Exact Mass302.07
IUPAC Namemethyl 1-[(6-fluoro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(F)nc2)CC1
InChIInChI=1S/C12H15FN2O4S/c1-19-12(16)9-4-6-15(7-5-9)20(17,18)10-2-3-11(13)14-8-10/h2-3,8-9H,4-7H2,1H3
InChIKeyLDOMGEGPKZYZHL-UHFFFAOYSA-N
XLogP0.79
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(6-fluoro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(6-fluoro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate (CID 150918782) is methyl 1-[(6-fluoro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(6-fluoro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(6-fluoro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2ccc(F)nc2)CC1.
What is the InChIKey of methyl 1-[(6-fluoro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate?
The InChIKey is LDOMGEGPKZYZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S/c1-19-12(16)9-4-6-15(7-5-9)20(17,18)10-2-3-11(13)14-8-10/h2-3,8-9H,4-7H2,1H3.
What are the key properties of methyl 1-[(6-fluoro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate?
methyl 1-[(6-fluoro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(6-fluoro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 150918782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).