pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid

C20H28F3N3O4S — CID 118743386

IUPACpyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1CCOCC2(CCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c22-17(20-6-1-2-7-20)21-9-10-23-15-18(14-21)5-8-19(13-18)12-16-4-3-11-24-16;3-2(4,5)1(6)7/h3-4,11H,1-2,5-10,12-15H2;(H,6,7)
InChIKeyVLMDSICWFJYZTQ-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.12
Rot. Bonds2

About pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid

pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118743386) has the molecular formula C20H28F3N3O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID118743386
Molecular FormulaC20H28F3N3O4S
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC Namepyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1CCOCC2(CCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c22-17(20-6-1-2-7-20)21-9-10-23-15-18(14-21)5-8-19(13-18)12-16-4-3-11-24-16;3-2(4,5)1(6)7/h3-4,11H,1-2,5-10,12-15H2;(H,6,7)
InChIKeyVLMDSICWFJYZTQ-UHFFFAOYSA-N
XLogP3.12
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid (CID 118743386) is pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid is O=C(N1CCCC1)N1CCOCC2(CCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is VLMDSICWFJYZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.C2HF3O2/c22-17(20-6-1-2-7-20)21-9-10-23-15-18(14-21)5-8-19(13-18)12-16-4-3-11-24-16;3-2(4,5)1(6)7/h3-4,11H,1-2,5-10,12-15H2;(H,6,7).
What are the key properties of pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid?
pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 463.52 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).