(3R,5S)-7-cyclopropylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C18H29F3N2O6S — CID 155837381

IUPAC(3R,5S)-7-cyclopropylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CC[C@]2(C[C@@H](OCCN3CCCC3)CO2)C1
InChIInChI=1S/C16H28N2O4S.C2HF3O2/c19-23(20,15-3-4-15)18-8-5-16(13-18)11-14(12-22-16)21-10-9-17-6-1-2-7-17;3-2(4,5)1(6)7/h14-15H,1-13H2;(H,6,7)/t14-,16+;/m1./s1
InChIKeyXDIIRYOPUPIBJZ-XMZRARIVSA-N
MW458.50 g/mol
LogP1.46
Rot. Bonds6

About (3R,5S)-7-cyclopropylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

(3R,5S)-7-cyclopropylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155837381) has the molecular formula C18H29F3N2O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is (3R,5S)-7-cyclopropylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,5S)-7-cyclopropylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
PubChem CID155837381
Molecular FormulaC18H29F3N2O6S
Molecular Weight458.50 g/mol
Exact Mass458.17
IUPAC Name(3R,5S)-7-cyclopropylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CC[C@]2(C[C@@H](OCCN3CCCC3)CO2)C1
InChIInChI=1S/C16H28N2O4S.C2HF3O2/c19-23(20,15-3-4-15)18-8-5-16(13-18)11-14(12-22-16)21-10-9-17-6-1-2-7-17;3-2(4,5)1(6)7/h14-15H,1-13H2;(H,6,7)/t14-,16+;/m1./s1
InChIKeyXDIIRYOPUPIBJZ-XMZRARIVSA-N
XLogP1.46
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5S)-9-cyclopropylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155836170
(3R,5S)-9-ethylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane
CID 97482295
1-[(3R)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97477702
8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155837695
(3S,5R)-9-cyclobutyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane
CID 124911945
[(3S,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone
CID 97476020
(3R,5S)-7-cyclopropylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97420002
8-cyclopropylsulfonyl-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 131653681
(3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155860677
(3S,5R)-7-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 124520551
8-cyclopropylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 131644438
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171694988

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-cyclopropylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,5S)-7-cyclopropylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 155837381) is (3R,5S)-7-cyclopropylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,5S)-7-cyclopropylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,5S)-7-cyclopropylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CC[C@]2(C[C@@H](OCCN3CCCC3)CO2)C1.
What is the InChIKey of (3R,5S)-7-cyclopropylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is XDIIRYOPUPIBJZ-XMZRARIVSA-N. The full InChI is InChI=1S/C16H28N2O4S.C2HF3O2/c19-23(20,15-3-4-15)18-8-5-16(13-18)11-14(12-22-16)21-10-9-17-6-1-2-7-17;3-2(4,5)1(6)7/h14-15H,1-13H2;(H,6,7)/t14-,16+;/m1./s1.
What are the key properties of (3R,5S)-7-cyclopropylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
(3R,5S)-7-cyclopropylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 458.50 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-cyclopropylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).