tert-butyl 2-[3-(1-thiophen-2-ylethoxy)propyl]piperidine-1-carboxylate

C19H31NO3S — CID 71633719

IUPACtert-butyl 2-[3-(1-thiophen-2-ylethoxy)propyl]piperidine-1-carboxylate
SMILESCC(OCCCC1CCCCN1C(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C19H31NO3S/c1-15(17-11-8-14-24-17)22-13-7-10-16-9-5-6-12-20(16)18(21)23-19(2,3)4/h8,11,14-16H,5-7,9-10,12-13H2,1-4H3
InChIKeyWHWNRWPRWNNUAS-UHFFFAOYSA-N
MW353.53 g/mol
LogP5.40
Rot. Bonds6

About tert-butyl 2-[3-(1-thiophen-2-ylethoxy)propyl]piperidine-1-carboxylate

tert-butyl 2-[3-(1-thiophen-2-ylethoxy)propyl]piperidine-1-carboxylate (PubChem CID 71633719) has the molecular formula C19H31NO3S and a molecular weight of 353.53 g/mol. Its IUPAC name is tert-butyl 2-[3-(1-thiophen-2-ylethoxy)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(1-thiophen-2-ylethoxy)propyl]piperidine-1-carboxylate
PubChem CID71633719
Molecular FormulaC19H31NO3S
Molecular Weight353.53 g/mol
Exact Mass353.20
IUPAC Nametert-butyl 2-[3-(1-thiophen-2-ylethoxy)propyl]piperidine-1-carboxylate
SMILESCC(OCCCC1CCCCN1C(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C19H31NO3S/c1-15(17-11-8-14-24-17)22-13-7-10-16-9-5-6-12-20(16)18(21)23-19(2,3)4/h8,11,14-16H,5-7,9-10,12-13H2,1-4H3
InChIKeyWHWNRWPRWNNUAS-UHFFFAOYSA-N
XLogP5.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.53
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[3-[1-(1H-pyrrol-2-yl)ethoxy]propyl]piperidine-1-carboxylate
CID 71633717
tert-butyl (2R)-2-[3-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]propyl]piperidine-1-carboxylate
CID 97176008
tert-butyl (2S)-2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]piperidine-1-carboxylate
CID 97175703
tert-butyl (2R)-2-[3-(1,3-thiazol-2-yloxy)propyl]piperidine-1-carboxylate
CID 97173228
tert-butyl 2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carboxylate
CID 115755561
tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate
CID 102567607
tert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate
CID 103782677
tert-butyl 2-[3-(propan-2-ylamino)propyl]piperidine-1-carboxylate
CID 71633110
tert-butyl (2R)-2-[3-(1,3-thiazol-5-ylmethoxy)propyl]piperidine-1-carboxylate
CID 97173288
tert-butyl 2-[3-(2-oxo-2-pyridin-2-ylethoxy)propyl]piperidine-1-carboxylate
CID 71631587
tert-butyl 2-[2-(2-thiophen-2-ylethylamino)propyl]azepane-1-carboxylate
CID 113248837
tert-butyl (2R)-2-(3-aminopropyl)piperidine-1-carboxylate
CID 34178148

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(1-thiophen-2-ylethoxy)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-(1-thiophen-2-ylethoxy)propyl]piperidine-1-carboxylate (CID 71633719) is tert-butyl 2-[3-(1-thiophen-2-ylethoxy)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(1-thiophen-2-ylethoxy)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(1-thiophen-2-ylethoxy)propyl]piperidine-1-carboxylate is CC(OCCCC1CCCCN1C(=O)OC(C)(C)C)c1cccs1.
What is the InChIKey of tert-butyl 2-[3-(1-thiophen-2-ylethoxy)propyl]piperidine-1-carboxylate?
The InChIKey is WHWNRWPRWNNUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3S/c1-15(17-11-8-14-24-17)22-13-7-10-16-9-5-6-12-20(16)18(21)23-19(2,3)4/h8,11,14-16H,5-7,9-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(1-thiophen-2-ylethoxy)propyl]piperidine-1-carboxylate?
tert-butyl 2-[3-(1-thiophen-2-ylethoxy)propyl]piperidine-1-carboxylate has a molecular weight of 353.53 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(1-thiophen-2-ylethoxy)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 71633719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).