tert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate

C17H24FNO5S — CID 87564416

IUPACtert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1c1ccc(F)cc1
InChIInChI=1S/C17H24FNO5S/c1-17(2,3)23-16(20)19-10-9-14(24-25(4,21)22)11-15(19)12-5-7-13(18)8-6-12/h5-8,14-15H,9-11H2,1-4H3
InChIKeyUJLDUNWAIJTLQX-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.24
Rot. Bonds3

About tert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate

tert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate (PubChem CID 87564416) has the molecular formula C17H24FNO5S and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate
PubChem CID87564416
Molecular FormulaC17H24FNO5S
Molecular Weight373.45 g/mol
Exact Mass373.14
IUPAC Nametert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1c1ccc(F)cc1
InChIInChI=1S/C17H24FNO5S/c1-17(2,3)23-16(20)19-10-9-14(24-25(4,21)22)11-15(19)12-5-7-13(18)8-6-12/h5-8,14-15H,9-11H2,1-4H3
InChIKeyUJLDUNWAIJTLQX-UHFFFAOYSA-N
XLogP3.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
CID 53242249
[(2S,4S)-4-[bis(prop-2-enyl)amino]-4-(3-fluorophenyl)butan-2-yl] methanesulfonate
CID 135016786
(7Z)-3-methyl-4-phenyl-4a,5,6,9,10,10a-hexahydro-4H-cycloocta[e][1,3]oxazin-2-one
CID 5387443
tert-Butyl (3S,4R)-4-(4-fluorophenyl)-3-{[(methanesulfonyl)oxy]methyl}piperidine-1-carboxylate
CID 10667947
tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 11069129
tert-butyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 11289426
Tert-butyl 2-[4-(3-fluorophenyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 18423523
4-(Benzyl-Boc-amino)cyclohex-1-en-1-yl Trifluoromethanesulfonate
CID 21588837
Tert-butyl 4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22643981
tert-butyl (3S,4R)-3-(ethylsulfonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 57096777
Tert-butyl 4-(3-fluorophenyl)-4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate
CID 57917553
Tert-butyl 4-(3-methylsulfonyloxypropyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 57917554

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate (CID 87564416) is tert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1c1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate?
The InChIKey is UJLDUNWAIJTLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO5S/c1-17(2,3)23-16(20)19-10-9-14(24-25(4,21)22)11-15(19)12-5-7-13(18)8-6-12/h5-8,14-15H,9-11H2,1-4H3.
What are the key properties of tert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate?
tert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate is sourced from PubChem (CID 87564416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).