tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate

C20H29Cl2NO5S — CID 59961542

IUPACtert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@](CCCOS(C)(=O)=O)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H29Cl2NO5S/c1-19(2,3)28-18(24)23-11-5-9-20(14-23,10-6-12-27-29(4,25)26)15-7-8-16(21)17(22)13-15/h7-8,13H,5-6,9-12,14H2,1-4H3/t20-/m1/s1
InChIKeyYTYOKOBMIBGQRX-HXUWFJFHSA-N
MW466.43 g/mol
LogP5.02
Rot. Bonds6

About tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate

tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate (PubChem CID 59961542) has the molecular formula C20H29Cl2NO5S and a molecular weight of 466.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate
PubChem CID59961542
Molecular FormulaC20H29Cl2NO5S
Molecular Weight466.43 g/mol
Exact Mass465.11
IUPAC Nametert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@](CCCOS(C)(=O)=O)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H29Cl2NO5S/c1-19(2,3)28-18(24)23-11-5-9-20(14-23,10-6-12-27-29(4,25)26)15-7-8-16(21)17(22)13-15/h7-8,13H,5-6,9-12,14H2,1-4H3/t20-/m1/s1
InChIKeyYTYOKOBMIBGQRX-HXUWFJFHSA-N
XLogP5.02
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.43
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate (CID 59961542) is tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@](CCCOS(C)(=O)=O)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate?
The InChIKey is YTYOKOBMIBGQRX-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H29Cl2NO5S/c1-19(2,3)28-18(24)23-11-5-9-20(14-23,10-6-12-27-29(4,25)26)15-7-8-16(21)17(22)13-15/h7-8,13H,5-6,9-12,14H2,1-4H3/t20-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate has a molecular weight of 466.43 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate is sourced from PubChem (CID 59961542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).