pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid

C20H27F3N2O4S — CID 155836718

IUPACpyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CN(Cc2cccs2)CC12CCOCC2)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2S.C2HF3O2/c21-17(20-7-1-2-8-20)16-13-19(12-15-4-3-11-23-15)14-18(16)5-9-22-10-6-18;3-2(4,5)1(6)7/h3-4,11,16H,1-2,5-10,12-14H2;(H,6,7)
InChIKeyWOJBMWLAUSYDQD-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.23
Rot. Bonds3

About pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid

pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155836718) has the molecular formula C20H27F3N2O4S and a molecular weight of 448.51 g/mol. Its IUPAC name is pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155836718
Molecular FormulaC20H27F3N2O4S
Molecular Weight448.51 g/mol
Exact Mass448.16
IUPAC Namepyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CN(Cc2cccs2)CC12CCOCC2)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2S.C2HF3O2/c21-17(20-7-1-2-8-20)16-13-19(12-15-4-3-11-23-15)14-18(16)5-9-22-10-6-18;3-2(4,5)1(6)7/h3-4,11,16H,1-2,5-10,12-14H2;(H,6,7)
InChIKeyWOJBMWLAUSYDQD-UHFFFAOYSA-N
XLogP3.23
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrrolidin-1-yl-[2-(thiophene-2-carbonyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
CID 118739448
[2-(3-Methylthiophene-2-carbonyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 118739618
N-(Thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 118743519
[2-[(5-Methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 118744154
N-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118743518
N-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118743574
2-[(5-methylthiophen-2-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118743580
[2-[(5-Methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744153
ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 127021278
(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 127022596
2-(1-fluorocyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 131688516
[(3aR,7R,7aR)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155823808

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid (CID 155836718) is pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1CN(Cc2cccs2)CC12CCOCC2)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is WOJBMWLAUSYDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S.C2HF3O2/c21-17(20-7-1-2-8-20)16-13-19(12-15-4-3-11-23-15)14-18(16)5-9-22-10-6-18;3-2(4,5)1(6)7/h3-4,11,16H,1-2,5-10,12-14H2;(H,6,7).
What are the key properties of pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid?
pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.51 g/mol, XLogP of 3.23, 3 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)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).