phenyl 1-butylsulfonylpiperidine-3-carboxylate

C16H23NO4S — CID 6472952

IUPACphenyl 1-butylsulfonylpiperidine-3-carboxylate
SMILESCCCCS(=O)(=O)N1CCCC(C(=O)Oc2ccccc2)C1
InChIInChI=1S/C16H23NO4S/c1-2-3-12-22(19,20)17-11-7-8-14(13-17)16(18)21-15-9-5-4-6-10-15/h4-6,9-10,14H,2-3,7-8,11-13H2,1H3
InChIKeyHNARXXVHLVVKSW-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.43
Rot. Bonds6

About phenyl 1-butylsulfonylpiperidine-3-carboxylate

phenyl 1-butylsulfonylpiperidine-3-carboxylate (PubChem CID 6472952) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is phenyl 1-butylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Namephenyl 1-butylsulfonylpiperidine-3-carboxylate
PubChem CID6472952
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Namephenyl 1-butylsulfonylpiperidine-3-carboxylate
SMILESCCCCS(=O)(=O)N1CCCC(C(=O)Oc2ccccc2)C1
InChIInChI=1S/C16H23NO4S/c1-2-3-12-22(19,20)17-11-7-8-14(13-17)16(18)21-15-9-5-4-6-10-15/h4-6,9-10,14H,2-3,7-8,11-13H2,1H3
InChIKeyHNARXXVHLVVKSW-UHFFFAOYSA-N
XLogP2.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 1-butylsulfonylpiperidine-3-carboxylate?
The IUPAC name of phenyl 1-butylsulfonylpiperidine-3-carboxylate (CID 6472952) is phenyl 1-butylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for phenyl 1-butylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for phenyl 1-butylsulfonylpiperidine-3-carboxylate is CCCCS(=O)(=O)N1CCCC(C(=O)Oc2ccccc2)C1.
What is the InChIKey of phenyl 1-butylsulfonylpiperidine-3-carboxylate?
The InChIKey is HNARXXVHLVVKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-2-3-12-22(19,20)17-11-7-8-14(13-17)16(18)21-15-9-5-4-6-10-15/h4-6,9-10,14H,2-3,7-8,11-13H2,1H3.
What are the key properties of phenyl 1-butylsulfonylpiperidine-3-carboxylate?
phenyl 1-butylsulfonylpiperidine-3-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-butylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 6472952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).