1-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C19H26F3N3O4S — CID 155847735

IUPAC1-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CC[C@@]2(C[C@@H](N3CCCC3=O)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c1-13-15(23-12-18-13)10-19-7-5-17(11-19)9-14(4-8-22-17)20-6-2-3-16(20)21;3-2(4,5)1(6)7/h12,14H,2-11H2,1H3;(H,6,7)/t14-,17+;/m0./s1
InChIKeyVSXVAJBYWUVYHD-SQQLFYIASA-N
MW449.50 g/mol
LogP2.83
Rot. Bonds3

About 1-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155847735) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 g/mol. Its IUPAC name is 1-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155847735
Molecular FormulaC19H26F3N3O4S
Molecular Weight449.50 g/mol
Exact Mass449.16
IUPAC Name1-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CC[C@@]2(C[C@@H](N3CCCC3=O)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c1-13-15(23-12-18-13)10-19-7-5-17(11-19)9-14(4-8-22-17)20-6-2-3-16(20)21;3-2(4,5)1(6)7/h12,14H,2-11H2,1H3;(H,6,7)/t14-,17+;/m0./s1
InChIKeyVSXVAJBYWUVYHD-SQQLFYIASA-N
XLogP2.83
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 155847735) is 1-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1CC[C@@]2(C[C@@H](N3CCCC3=O)CCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is VSXVAJBYWUVYHD-SQQLFYIASA-N. The full InChI is InChI=1S/C17H25N3O2S.C2HF3O2/c1-13-15(23-12-18-13)10-19-7-5-17(11-19)9-14(4-8-22-17)20-6-2-3-16(20)21;3-2(4,5)1(6)7/h12,14H,2-11H2,1H3;(H,6,7)/t14-,17+;/m0./s1.
What are the key properties of 1-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 449.50 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).