tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate

C24H30FNO5S — CID 57050340

IUPACtert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H30FNO5S/c1-17-5-11-21(12-6-17)32(28,29)30-16-19-15-26(23(27)31-24(2,3)4)14-13-22(19)18-7-9-20(25)10-8-18/h5-12,19,22H,13-16H2,1-4H3/t19-,22-/m0/s1
InChIKeyVRQJTXQXSNDKCR-UGKGYDQZSA-N
MW463.57 g/mol
LogP4.88
Rot. Bonds5

About tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate

tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate (PubChem CID 57050340) has the molecular formula C24H30FNO5S and a molecular weight of 463.57 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
PubChem CID57050340
Molecular FormulaC24H30FNO5S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Nametert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H30FNO5S/c1-17-5-11-21(12-6-17)32(28,29)30-16-19-15-26(23(27)31-24(2,3)4)14-13-22(19)18-7-9-20(25)10-8-18/h5-12,19,22H,13-16H2,1-4H3/t19-,22-/m0/s1
InChIKeyVRQJTXQXSNDKCR-UGKGYDQZSA-N
XLogP4.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.88
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)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate (CID 57050340) is tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)OC[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
The InChIKey is VRQJTXQXSNDKCR-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H30FNO5S/c1-17-5-11-21(12-6-17)32(28,29)30-16-19-15-26(23(27)31-24(2,3)4)14-13-22(19)18-7-9-20(25)10-8-18/h5-12,19,22H,13-16H2,1-4H3/t19-,22-/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate has a molecular weight of 463.57 g/mol, XLogP of 4.88, 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)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 57050340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).