(5R,9S)-9-pyrrolidin-1-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C21H28F6N2O5S — CID 155828334

IUPAC(5R,9S)-9-pyrrolidin-1-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CC[C@@]3(C[C@@H](N4CCCC4)CCO3)C2)cs1
InChIInChI=1S/C17H26N2OS.2C2HF3O2/c1-2-7-19(6-1)16-3-9-20-17(11-16)5-8-18(14-17)12-15-4-10-21-13-15;2*3-2(4,5)1(6)7/h4,10,13,16H,1-3,5-9,11-12,14H2;2*(H,6,7)/t16-,17+;;/m0../s1
InChIKeyMYWXCYKDQHEEBV-UXHRTOHASA-N
MW534.52 g/mol
LogP4.23
Rot. Bonds3

About (5R,9S)-9-pyrrolidin-1-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

(5R,9S)-9-pyrrolidin-1-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828334) has the molecular formula C21H28F6N2O5S and a molecular weight of 534.52 g/mol. Its IUPAC name is (5R,9S)-9-pyrrolidin-1-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5R,9S)-9-pyrrolidin-1-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155828334
Molecular FormulaC21H28F6N2O5S
Molecular Weight534.52 g/mol
Exact Mass534.16
IUPAC Name(5R,9S)-9-pyrrolidin-1-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CC[C@@]3(C[C@@H](N4CCCC4)CCO3)C2)cs1
InChIInChI=1S/C17H26N2OS.2C2HF3O2/c1-2-7-19(6-1)16-3-9-20-17(11-16)5-8-18(14-17)12-15-4-10-21-13-15;2*3-2(4,5)1(6)7/h4,10,13,16H,1-3,5-9,11-12,14H2;2*(H,6,7)/t16-,17+;;/m0../s1
InChIKeyMYWXCYKDQHEEBV-UXHRTOHASA-N
XLogP4.23
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R,9S)-9-pyrrolidin-1-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,9S)-9-pyrrolidin-1-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5R,9S)-9-pyrrolidin-1-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155828334) is (5R,9S)-9-pyrrolidin-1-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5R,9S)-9-pyrrolidin-1-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5R,9S)-9-pyrrolidin-1-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CC[C@@]3(C[C@@H](N4CCCC4)CCO3)C2)cs1.
What is the InChIKey of (5R,9S)-9-pyrrolidin-1-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MYWXCYKDQHEEBV-UXHRTOHASA-N. The full InChI is InChI=1S/C17H26N2OS.2C2HF3O2/c1-2-7-19(6-1)16-3-9-20-17(11-16)5-8-18(14-17)12-15-4-10-21-13-15;2*3-2(4,5)1(6)7/h4,10,13,16H,1-3,5-9,11-12,14H2;2*(H,6,7)/t16-,17+;;/m0../s1.
What are the key properties of (5R,9S)-9-pyrrolidin-1-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
(5R,9S)-9-pyrrolidin-1-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 534.52 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S)-9-pyrrolidin-1-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).