tert-butyl 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate

C16H29NO7S — CID 87332483

IUPACtert-butyl 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate
SMILESCCOC(=O)CCC1CCC(OS(C)(=O)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO7S/c1-6-22-14(18)10-8-12-7-9-13(24-25(5,20)21)11-17(12)15(19)23-16(2,3)4/h12-13H,6-11H2,1-5H3
InChIKeyDDRGZVCVAFGWBS-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.07
Rot. Bonds6

About tert-butyl 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate

tert-butyl 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate (PubChem CID 87332483) has the molecular formula C16H29NO7S and a molecular weight of 379.48 g/mol. Its IUPAC name is tert-butyl 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate
PubChem CID87332483
Molecular FormulaC16H29NO7S
Molecular Weight379.48 g/mol
Exact Mass379.17
IUPAC Nametert-butyl 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate
SMILESCCOC(=O)CCC1CCC(OS(C)(=O)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO7S/c1-6-22-14(18)10-8-12-7-9-13(24-25(5,20)21)11-17(12)15(19)23-16(2,3)4/h12-13H,6-11H2,1-5H3
InChIKeyDDRGZVCVAFGWBS-UHFFFAOYSA-N
XLogP2.07
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
CID 163219567
tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 86313536
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 10621099
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
tert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate
CID 167229169
tert-butyl 2-(3-ethoxy-3-oxopropyl)-3-methylpyrrolidine-1-carboxylate
CID 86617953
tert-butyl (2R)-2-(4-ethoxy-4-oxobutyl)pyrrolidine-1-carboxylate
CID 162409838
tert-butyl (2S,4R)-2-(difluoromethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 156774187
tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 89385811
tert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 167228935
1-O-tert-butyl 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate
CID 118183039
tert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 144936829

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate (CID 87332483) is tert-butyl 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate is CCOC(=O)CCC1CCC(OS(C)(=O)=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate?
The InChIKey is DDRGZVCVAFGWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO7S/c1-6-22-14(18)10-8-12-7-9-13(24-25(5,20)21)11-17(12)15(19)23-16(2,3)4/h12-13H,6-11H2,1-5H3.
What are the key properties of tert-butyl 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate?
tert-butyl 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate is sourced from PubChem (CID 87332483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).