benzyl 3-fluorosulfonylpiperidine-1-carboxylate

C13H16FNO4S — CID 131423569

IUPACbenzyl 3-fluorosulfonylpiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(S(=O)(=O)F)C1
InChIInChI=1S/C13H16FNO4S/c14-20(17,18)12-7-4-8-15(9-12)13(16)19-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
InChIKeyFXCSJBDQSBGTEV-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.09
Rot. Bonds3

About benzyl 3-fluorosulfonylpiperidine-1-carboxylate

benzyl 3-fluorosulfonylpiperidine-1-carboxylate (PubChem CID 131423569) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is benzyl 3-fluorosulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-fluorosulfonylpiperidine-1-carboxylate
PubChem CID131423569
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Namebenzyl 3-fluorosulfonylpiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(S(=O)(=O)F)C1
InChIInChI=1S/C13H16FNO4S/c14-20(17,18)12-7-4-8-15(9-12)13(16)19-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
InChIKeyFXCSJBDQSBGTEV-UHFFFAOYSA-N
XLogP2.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate
CID 98124423
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
(1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid
CID 54551842
benzyl (3R)-3-[(2R,5R)-2,5-dimethylmorpholin-4-yl]sulfonylpiperidine-1-carboxylate
CID 97023935
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 89171157
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
CID 122547417
benzyl 3-aminooxypiperidine-1-carboxylate;hydrochloride
CID 19077314

Frequently Asked Questions

What is the IUPAC name of benzyl 3-fluorosulfonylpiperidine-1-carboxylate?
The IUPAC name of benzyl 3-fluorosulfonylpiperidine-1-carboxylate (CID 131423569) is benzyl 3-fluorosulfonylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-fluorosulfonylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 3-fluorosulfonylpiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC(S(=O)(=O)F)C1.
What is the InChIKey of benzyl 3-fluorosulfonylpiperidine-1-carboxylate?
The InChIKey is FXCSJBDQSBGTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c14-20(17,18)12-7-4-8-15(9-12)13(16)19-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2.
What are the key properties of benzyl 3-fluorosulfonylpiperidine-1-carboxylate?
benzyl 3-fluorosulfonylpiperidine-1-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-fluorosulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 131423569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).