tert-butyl 4-cyano-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate

C19H26N2O5S — CID 86677055

IUPACtert-butyl 4-cyano-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2(C#N)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H26N2O5S/c1-15-5-7-16(8-6-15)27(23,24)25-14-19(13-20)9-11-21(12-10-19)17(22)26-18(2,3)4/h5-8H,9-12,14H2,1-4H3
InChIKeyHKMFAEFQVYMUMS-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl 4-cyano-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate

tert-butyl 4-cyano-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate (PubChem CID 86677055) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is tert-butyl 4-cyano-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyano-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
PubChem CID86677055
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Nametert-butyl 4-cyano-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2(C#N)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H26N2O5S/c1-15-5-7-16(8-6-15)27(23,24)25-14-19(13-20)9-11-21(12-10-19)17(22)26-18(2,3)4/h5-8H,9-12,14H2,1-4H3
InChIKeyHKMFAEFQVYMUMS-UHFFFAOYSA-N
XLogP3.24
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-cyano-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyano-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate (CID 86677055) is tert-butyl 4-cyano-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyano-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyano-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)OCC2(C#N)CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-cyano-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
The InChIKey is HKMFAEFQVYMUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-15-5-7-16(8-6-15)27(23,24)25-14-19(13-20)9-11-21(12-10-19)17(22)26-18(2,3)4/h5-8H,9-12,14H2,1-4H3.
What are the key properties of tert-butyl 4-cyano-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
tert-butyl 4-cyano-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 86677055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).