2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

C18H23NO5S2 — CID 58545572

IUPAC2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)C1=CC2SC=CC2S1
InChIInChI=1S/C18H23NO5S2/c1-18(2,3)24-17(22)19-7-4-5-11(19)16(21)23-10-12(20)14-9-15-13(26-14)6-8-25-15/h6,8-9,11,13,15H,4-5,7,10H2,1-3H3/t11-,13?,15?/m0/s1
InChIKeyLCKLFLUKMJCZTQ-ZOODHJKOSA-N
MW397.52 g/mol
LogP3.13
Rot. Bonds4

About 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 58545572) has the molecular formula C18H23NO5S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID58545572
Molecular FormulaC18H23NO5S2
Molecular Weight397.52 g/mol
Exact Mass397.10
IUPAC Name2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)C1=CC2SC=CC2S1
InChIInChI=1S/C18H23NO5S2/c1-18(2,3)24-17(22)19-7-4-5-11(19)16(21)23-10-12(20)14-9-15-13(26-14)6-8-25-15/h6,8-9,11,13,15H,4-5,7,10H2,1-3H3/t11-,13?,15?/m0/s1
InChIKeyLCKLFLUKMJCZTQ-ZOODHJKOSA-N
XLogP3.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

2-O-[2-(5-bromo-1,3-thiazol-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-[2-(4-cyanophenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate
CID 77449072
CID 155769942
CID 155769942
2-O-[2-(4-bromo-3-methylphenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59166386
1-O-tert-butyl 2-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzofuran-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 59611081
1-O-tert-butyl 2-O-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-pyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908691
1-O-tert-butyl 2-O-[2-(cyclohexylamino)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908648
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-(1-pyrrolidin-2-ylethenoxy)ethanone
CID 91509000
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Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 58545572) is 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)C1=CC2SC=CC2S1.
What is the InChIKey of 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is LCKLFLUKMJCZTQ-ZOODHJKOSA-N. The full InChI is InChI=1S/C18H23NO5S2/c1-18(2,3)24-17(22)19-7-4-5-11(19)16(21)23-10-12(20)14-9-15-13(26-14)6-8-25-15/h6,8-9,11,13,15H,4-5,7,10H2,1-3H3/t11-,13?,15?/m0/s1.
What are the key properties of 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 397.52 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58545572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).