tert-butyl 4-(5-methylsulfonyloxypentylcarbamoyl)piperidine-1-carboxylate

C17H32N2O6S — CID 140841497

IUPACtert-butyl 4-(5-methylsulfonyloxypentylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCCCCCOS(C)(=O)=O)CC1
InChIInChI=1S/C17H32N2O6S/c1-17(2,3)25-16(21)19-11-8-14(9-12-19)15(20)18-10-6-5-7-13-24-26(4,22)23/h14H,5-13H2,1-4H3,(H,18,20)
InChIKeyXQUQAYFDZRTPBU-UHFFFAOYSA-N
MW392.52 g/mol
LogP1.90
Rot. Bonds8

About tert-butyl 4-(5-methylsulfonyloxypentylcarbamoyl)piperidine-1-carboxylate

tert-butyl 4-(5-methylsulfonyloxypentylcarbamoyl)piperidine-1-carboxylate (PubChem CID 140841497) has the molecular formula C17H32N2O6S and a molecular weight of 392.52 g/mol. Its IUPAC name is tert-butyl 4-(5-methylsulfonyloxypentylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-methylsulfonyloxypentylcarbamoyl)piperidine-1-carboxylate
PubChem CID140841497
Molecular FormulaC17H32N2O6S
Molecular Weight392.52 g/mol
Exact Mass392.20
IUPAC Nametert-butyl 4-(5-methylsulfonyloxypentylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCCCCCOS(C)(=O)=O)CC1
InChIInChI=1S/C17H32N2O6S/c1-17(2,3)25-16(21)19-11-8-14(9-12-19)15(20)18-10-6-5-7-13-24-26(4,22)23/h14H,5-13H2,1-4H3,(H,18,20)
InChIKeyXQUQAYFDZRTPBU-UHFFFAOYSA-N
XLogP1.90
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(heptylcarbamoyl)piperidine-1-carboxylate
CID 4268905
tert-butyl 4-(3-propan-2-yloxypropylcarbamoyl)piperidine-1-carboxylate
CID 3493104
tert-butyl 4-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carboxylate
CID 57496371
tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 175544616
tert-butyl 4-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-1-carboxylate
CID 55946757
tert-butyl 4-[2-(1-ethylpiperidin-4-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 129124758
tert-butyl 3-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190
tert-butyl 4-[2-(4-methoxyphenoxy)ethylcarbamoyl]piperidine-1-carboxylate
CID 51232746
tert-butyl N-[5-[2-[2-[5-(cyclohexanecarbonylamino)pentoxy]ethoxy]ethoxy]pentyl]carbamate
CID 142616129
tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 159717995
tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248402
tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate
CID 67294567

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-methylsulfonyloxypentylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-methylsulfonyloxypentylcarbamoyl)piperidine-1-carboxylate (CID 140841497) is tert-butyl 4-(5-methylsulfonyloxypentylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-methylsulfonyloxypentylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-methylsulfonyloxypentylcarbamoyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NCCCCCOS(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-(5-methylsulfonyloxypentylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is XQUQAYFDZRTPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O6S/c1-17(2,3)25-16(21)19-11-8-14(9-12-19)15(20)18-10-6-5-7-13-24-26(4,22)23/h14H,5-13H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl 4-(5-methylsulfonyloxypentylcarbamoyl)piperidine-1-carboxylate?
tert-butyl 4-(5-methylsulfonyloxypentylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 392.52 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-methylsulfonyloxypentylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 140841497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).