tert-butyl (3S,4R)-3-(ethylsulfonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate

C19H28FNO5S — CID 57096777

IUPACtert-butyl (3S,4R)-3-(ethylsulfonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCCS(=O)(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H28FNO5S/c1-5-27(23,24)25-13-15-12-21(18(22)26-19(2,3)4)11-10-17(15)14-6-8-16(20)9-7-14/h6-9,15,17H,5,10-13H2,1-4H3/t15-,17-/m0/s1
InChIKeyJTZLETVIMFIQGI-RDJZCZTQSA-N
MW401.50 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl (3S,4R)-3-(ethylsulfonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate

tert-butyl (3S,4R)-3-(ethylsulfonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 57096777) has the molecular formula C19H28FNO5S and a molecular weight of 401.50 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(ethylsulfonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(ethylsulfonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID57096777
Molecular FormulaC19H28FNO5S
Molecular Weight401.50 g/mol
Exact Mass401.17
IUPAC Nametert-butyl (3S,4R)-3-(ethylsulfonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCCS(=O)(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H28FNO5S/c1-5-27(23,24)25-13-15-12-21(18(22)26-19(2,3)4)11-10-17(15)14-6-8-16(20)9-7-14/h6-9,15,17H,5,10-13H2,1-4H3/t15-,17-/m0/s1
InChIKeyJTZLETVIMFIQGI-RDJZCZTQSA-N
XLogP3.53
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(ethylsulfonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-(ethylsulfonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate (CID 57096777) is tert-butyl (3S,4R)-3-(ethylsulfonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-(ethylsulfonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-(ethylsulfonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate is CCS(=O)(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of tert-butyl (3S,4R)-3-(ethylsulfonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is JTZLETVIMFIQGI-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H28FNO5S/c1-5-27(23,24)25-13-15-12-21(18(22)26-19(2,3)4)11-10-17(15)14-6-8-16(20)9-7-14/h6-9,15,17H,5,10-13H2,1-4H3/t15-,17-/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-(ethylsulfonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-(ethylsulfonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 401.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(ethylsulfonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 57096777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).