tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylate

C17H31NO4S — CID 54338099

IUPACtert-butyl 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylate
SMILESCCOC(=O)CCSCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31NO4S/c1-5-21-15(19)9-13-23-12-8-14-6-10-18(11-7-14)16(20)22-17(2,3)4/h14H,5-13H2,1-4H3
InChIKeyTWYWROJYZPWCGH-UHFFFAOYSA-N
MW345.51 g/mol
LogP3.71
Rot. Bonds7

About tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylate (PubChem CID 54338099) has the molecular formula C17H31NO4S and a molecular weight of 345.51 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylate
PubChem CID54338099
Molecular FormulaC17H31NO4S
Molecular Weight345.51 g/mol
Exact Mass345.20
IUPAC Nametert-butyl 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylate
SMILESCCOC(=O)CCSCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31NO4S/c1-5-21-15(19)9-13-23-12-8-14-6-10-18(11-7-14)16(20)22-17(2,3)4/h14H,5-13H2,1-4H3
InChIKeyTWYWROJYZPWCGH-UHFFFAOYSA-N
XLogP3.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylate (CID 54338099) is tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylate is CCOC(=O)CCSCCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylate?
The InChIKey is TWYWROJYZPWCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4S/c1-5-21-15(19)9-13-23-12-8-14-6-10-18(11-7-14)16(20)22-17(2,3)4/h14H,5-13H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylate has a molecular weight of 345.51 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylate is sourced from PubChem (CID 54338099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).