methyl (3S)-1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidine-3-carboxylate

C12H15FN2O4S — CID 79032886

IUPACmethyl (3S)-1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cncc(F)c2)C1
InChIInChI=1S/C12H15FN2O4S/c1-19-12(16)9-3-2-4-15(8-9)20(17,18)11-5-10(13)6-14-7-11/h5-7,9H,2-4,8H2,1H3/t9-/m0/s1
InChIKeyMRERLAWDCWFDLX-VIFPVBQESA-N
MW302.33 g/mol
LogP0.79
Rot. Bonds3

About methyl (3S)-1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidine-3-carboxylate

methyl (3S)-1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidine-3-carboxylate (PubChem CID 79032886) has the molecular formula C12H15FN2O4S and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl (3S)-1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
PubChem CID79032886
Molecular FormulaC12H15FN2O4S
Molecular Weight302.33 g/mol
Exact Mass302.07
IUPAC Namemethyl (3S)-1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cncc(F)c2)C1
InChIInChI=1S/C12H15FN2O4S/c1-19-12(16)9-3-2-4-15(8-9)20(17,18)11-5-10(13)6-14-7-11/h5-7,9H,2-4,8H2,1H3/t9-/m0/s1
InChIKeyMRERLAWDCWFDLX-VIFPVBQESA-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

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Related Compounds

methyl 1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidine-3-carboxylate
CID 78918761
methyl 1-(3-amino-5-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 115533410
methyl (3S)-1-(1H-pyrazol-4-ylsulfonyl)piperidine-3-carboxylate
CID 79032593
methyl 1-[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 40947352
methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79031942
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
methyl 1-[(5-fluoro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 104956290
(3R)-1-(3,5-difluorophenyl)sulfonylpiperidine-3-carboxamide
CID 94017405
methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate
CID 79031900
methyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 78968691
methyl 1-(5-amino-2-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 115533406

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidine-3-carboxylate (CID 79032886) is methyl (3S)-1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(S(=O)(=O)c2cncc(F)c2)C1.
What is the InChIKey of methyl (3S)-1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidine-3-carboxylate?
The InChIKey is MRERLAWDCWFDLX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15FN2O4S/c1-19-12(16)9-3-2-4-15(8-9)20(17,18)11-5-10(13)6-14-7-11/h5-7,9H,2-4,8H2,1H3/t9-/m0/s1.
What are the key properties of methyl (3S)-1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidine-3-carboxylate?
methyl (3S)-1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidine-3-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 (3S)-1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidine-3-carboxylate is sourced from PubChem (CID 79032886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).