tert-butyl 4-[2-[5-(1,3-dioxolan-2-yl)thieno[3,2-b]thiophen-2-yl]ethyl]piperidine-1-carboxylate

C21H29NO4S2 — CID 10764763

IUPACtert-butyl 4-[2-[5-(1,3-dioxolan-2-yl)thieno[3,2-b]thiophen-2-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2cc3sc(C4OCCO4)cc3s2)CC1
InChIInChI=1S/C21H29NO4S2/c1-21(2,3)26-20(23)22-8-6-14(7-9-22)4-5-15-12-16-17(27-15)13-18(28-16)19-24-10-11-25-19/h12-14,19H,4-11H2,1-3H3
InChIKeySFJLAXINHLVTDQ-UHFFFAOYSA-N
MW423.60 g/mol
LogP5.59
Rot. Bonds4

About tert-butyl 4-[2-[5-(1,3-dioxolan-2-yl)thieno[3,2-b]thiophen-2-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[5-(1,3-dioxolan-2-yl)thieno[3,2-b]thiophen-2-yl]ethyl]piperidine-1-carboxylate (PubChem CID 10764763) has the molecular formula C21H29NO4S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-(1,3-dioxolan-2-yl)thieno[3,2-b]thiophen-2-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-(1,3-dioxolan-2-yl)thieno[3,2-b]thiophen-2-yl]ethyl]piperidine-1-carboxylate
PubChem CID10764763
Molecular FormulaC21H29NO4S2
Molecular Weight423.60 g/mol
Exact Mass423.15
IUPAC Nametert-butyl 4-[2-[5-(1,3-dioxolan-2-yl)thieno[3,2-b]thiophen-2-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2cc3sc(C4OCCO4)cc3s2)CC1
InChIInChI=1S/C21H29NO4S2/c1-21(2,3)26-20(23)22-8-6-14(7-9-22)4-5-15-12-16-17(27-15)13-18(28-16)19-24-10-11-25-19/h12-14,19H,4-11H2,1-3H3
InChIKeySFJLAXINHLVTDQ-UHFFFAOYSA-N
XLogP5.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[5-(1,3-dioxolan-2-yl)thieno[3,2-b]thiophen-2-yl]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
(2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]thieno[3,2-b]thiophene-5-carbonyl]amino]propanoic acid
CID 10770127
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
tert-butyl 4-[2-(2-oxo-1H-pyridin-3-yl)ethyl]piperidine-1-carboxylate
CID 19380941
tert-butyl 4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carboxylate
CID 156856654
tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate
CID 143388255
tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate
CID 118525540
tert-butyl 4-[2-(2-amino-4-pyridinyl)ethyl]piperidine-1-carboxylate
CID 66509368

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-(1,3-dioxolan-2-yl)thieno[3,2-b]thiophen-2-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-(1,3-dioxolan-2-yl)thieno[3,2-b]thiophen-2-yl]ethyl]piperidine-1-carboxylate (CID 10764763) is tert-butyl 4-[2-[5-(1,3-dioxolan-2-yl)thieno[3,2-b]thiophen-2-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-(1,3-dioxolan-2-yl)thieno[3,2-b]thiophen-2-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-(1,3-dioxolan-2-yl)thieno[3,2-b]thiophen-2-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2cc3sc(C4OCCO4)cc3s2)CC1.
What is the InChIKey of tert-butyl 4-[2-[5-(1,3-dioxolan-2-yl)thieno[3,2-b]thiophen-2-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is SFJLAXINHLVTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S2/c1-21(2,3)26-20(23)22-8-6-14(7-9-22)4-5-15-12-16-17(27-15)13-18(28-16)19-24-10-11-25-19/h12-14,19H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[5-(1,3-dioxolan-2-yl)thieno[3,2-b]thiophen-2-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[5-(1,3-dioxolan-2-yl)thieno[3,2-b]thiophen-2-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 423.60 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-(1,3-dioxolan-2-yl)thieno[3,2-b]thiophen-2-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 10764763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).