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

C20H31F3N2O5 — CID 155856126

IUPAC1-[(5R,9S)-2-(oxan-4-ylmethyl)-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(CC3CCOCC3)C2)C1
InChIInChI=1S/C18H30N2O3.C2HF3O2/c21-17-2-1-7-20(17)16-5-11-23-18(12-16)6-8-19(14-18)13-15-3-9-22-10-4-15;3-2(4,5)1(6)7/h15-16H,1-14H2;(H,6,7)/t16-,18+;/m0./s1
InChIKeyBWRTVLDQOBDNNM-KUGOCAJQSA-N
MW436.47 g/mol
LogP2.29
Rot. Bonds3

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

1-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155856126) has the molecular formula C20H31F3N2O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 1-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155856126
Molecular FormulaC20H31F3N2O5
Molecular Weight436.47 g/mol
Exact Mass436.22
IUPAC Name1-[(5R,9S)-2-(oxan-4-ylmethyl)-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(CC3CCOCC3)C2)C1
InChIInChI=1S/C18H30N2O3.C2HF3O2/c21-17-2-1-7-20(17)16-5-11-23-18(12-16)6-8-19(14-18)13-15-3-9-22-10-4-15;3-2(4,5)1(6)7/h15-16H,1-14H2;(H,6,7)/t16-,18+;/m0./s1
InChIKeyBWRTVLDQOBDNNM-KUGOCAJQSA-N
XLogP2.29
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 155856126) is 1-[(5R,9S)-2-(oxan-4-ylmethyl)-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,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(5R,9S)-2-(oxan-4-ylmethyl)-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(CC3CCOCC3)C2)C1.
What is the InChIKey of 1-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is BWRTVLDQOBDNNM-KUGOCAJQSA-N. The full InChI is InChI=1S/C18H30N2O3.C2HF3O2/c21-17-2-1-7-20(17)16-5-11-23-18(12-16)6-8-19(14-18)13-15-3-9-22-10-4-15;3-2(4,5)1(6)7/h15-16H,1-14H2;(H,6,7)/t16-,18+;/m0./s1.
What are the key properties of 1-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 436.47 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).