1-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C19H29F3N2O5 — CID 155852476

IUPAC1-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1[C@@H]1CCO[C@]2(CCN(C3CCOCC3)C2)C1
InChIInChI=1S/C17H28N2O3.C2HF3O2/c20-16-2-1-7-19(16)15-5-11-22-17(12-15)6-8-18(13-17)14-3-9-21-10-4-14;3-2(4,5)1(6)7/h14-15H,1-13H2;(H,6,7)/t15-,17-;/m1./s1
InChIKeyYOVSXIQNHRKGAN-SSPJITILSA-N
MW422.44 g/mol
LogP2.04
Rot. Bonds2

About 1-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155852476) has the molecular formula C19H29F3N2O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 1-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155852476
Molecular FormulaC19H29F3N2O5
Molecular Weight422.44 g/mol
Exact Mass422.20
IUPAC Name1-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1[C@@H]1CCO[C@]2(CCN(C3CCOCC3)C2)C1
InChIInChI=1S/C17H28N2O3.C2HF3O2/c20-16-2-1-7-19(16)15-5-11-22-17(12-15)6-8-18(13-17)14-3-9-21-10-4-14;3-2(4,5)1(6)7/h14-15H,1-13H2;(H,6,7)/t15-,17-;/m1./s1
InChIKeyYOVSXIQNHRKGAN-SSPJITILSA-N
XLogP2.04
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5S,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
CID 124792299
N-[(5R,9S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155855812
1-[(5S,9S)-2-(2,5-dimethylfuran-3-carbonyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
CID 124810027
1-[(5S,9R)-2-(3-methylthiophene-2-carbonyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
CID 124912452
1-[(5S,9R)-2-[(3,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
CID 124800562
[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155845274
N-[[(5R,7S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155847855
1-[(5R,9S)-2-(3-methoxybenzoyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
CID 97476789
(5R,9S)-2-[(2-fluorophenyl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155830484
(5-methylfuran-2-yl)-[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid
CID 118743875
N-[(5S,9S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazine-2-carboxamide
CID 124780552
1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746383

Frequently Asked Questions

What is the IUPAC name of 1-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 155852476) is 1-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCCN1[C@@H]1CCO[C@]2(CCN(C3CCOCC3)C2)C1.
What is the InChIKey of 1-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is YOVSXIQNHRKGAN-SSPJITILSA-N. The full InChI is InChI=1S/C17H28N2O3.C2HF3O2/c20-16-2-1-7-19(16)15-5-11-22-17(12-15)6-8-18(13-17)14-3-9-21-10-4-14;3-2(4,5)1(6)7/h14-15H,1-13H2;(H,6,7)/t15-,17-;/m1./s1.
What are the key properties of 1-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 422.44 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,9R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).