3-[[(3S)-1-ethylpiperidin-3-yl]carbamoyl]-5-fluorosulfonyloxypyridine

C13H18FN3O4S — CID 167892659

IUPAC3-[[(3S)-1-ethylpiperidin-3-yl]carbamoyl]-5-fluorosulfonyloxypyridine
SMILESCCN1CCC[C@H](NC(=O)c2cncc(OS(=O)(=O)F)c2)C1
InChIInChI=1S/C13H18FN3O4S/c1-2-17-5-3-4-11(9-17)16-13(18)10-6-12(8-15-7-10)21-22(14,19)20/h6-8,11H,2-5,9H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyVVDPZMAZVDVZIN-NSHDSACASA-N
MW331.37 g/mol
LogP0.89
Rot. Bonds5

About 3-[[(3S)-1-ethylpiperidin-3-yl]carbamoyl]-5-fluorosulfonyloxypyridine

3-[[(3S)-1-ethylpiperidin-3-yl]carbamoyl]-5-fluorosulfonyloxypyridine (PubChem CID 167892659) has the molecular formula C13H18FN3O4S and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[[(3S)-1-ethylpiperidin-3-yl]carbamoyl]-5-fluorosulfonyloxypyridine.

Molecular Properties

Compound Name3-[[(3S)-1-ethylpiperidin-3-yl]carbamoyl]-5-fluorosulfonyloxypyridine
PubChem CID167892659
Molecular FormulaC13H18FN3O4S
Molecular Weight331.37 g/mol
Exact Mass331.10
IUPAC Name3-[[(3S)-1-ethylpiperidin-3-yl]carbamoyl]-5-fluorosulfonyloxypyridine
SMILESCCN1CCC[C@H](NC(=O)c2cncc(OS(=O)(=O)F)c2)C1
InChIInChI=1S/C13H18FN3O4S/c1-2-17-5-3-4-11(9-17)16-13(18)10-6-12(8-15-7-10)21-22(14,19)20/h6-8,11H,2-5,9H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyVVDPZMAZVDVZIN-NSHDSACASA-N
XLogP0.89
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-ethylpiperidin-3-yl]carbamoyl]-5-fluorosulfonyloxypyridine?
The IUPAC name of 3-[[(3S)-1-ethylpiperidin-3-yl]carbamoyl]-5-fluorosulfonyloxypyridine (CID 167892659) is 3-[[(3S)-1-ethylpiperidin-3-yl]carbamoyl]-5-fluorosulfonyloxypyridine.
What is the SMILES notation for 3-[[(3S)-1-ethylpiperidin-3-yl]carbamoyl]-5-fluorosulfonyloxypyridine?
The canonical SMILES for 3-[[(3S)-1-ethylpiperidin-3-yl]carbamoyl]-5-fluorosulfonyloxypyridine is CCN1CCC[C@H](NC(=O)c2cncc(OS(=O)(=O)F)c2)C1.
What is the InChIKey of 3-[[(3S)-1-ethylpiperidin-3-yl]carbamoyl]-5-fluorosulfonyloxypyridine?
The InChIKey is VVDPZMAZVDVZIN-NSHDSACASA-N. The full InChI is InChI=1S/C13H18FN3O4S/c1-2-17-5-3-4-11(9-17)16-13(18)10-6-12(8-15-7-10)21-22(14,19)20/h6-8,11H,2-5,9H2,1H3,(H,16,18)/t11-/m0/s1.
What are the key properties of 3-[[(3S)-1-ethylpiperidin-3-yl]carbamoyl]-5-fluorosulfonyloxypyridine?
3-[[(3S)-1-ethylpiperidin-3-yl]carbamoyl]-5-fluorosulfonyloxypyridine has a molecular weight of 331.37 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-ethylpiperidin-3-yl]carbamoyl]-5-fluorosulfonyloxypyridine is sourced from PubChem (CID 167892659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).