[(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid

C21H27F3N2O5 — CID 155831653

About [(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid

[(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155831653) has the molecular formula C21H27F3N2O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is [(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155831653
• Molecular Formula: C21H27F3N2O5
• Molecular Weight: 444.45 g/mol
• Exact Mass: 444.19
• IUPAC Name: [(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(C(=O)N2CCC[C@]3(C[C@H](OCC4CC4)CO3)C2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26N2O3.C2HF3O2/c1-14-3-6-16(10-20-14)18(22)21-8-2-7-19(13-21)9-17(12-24-19)23-11-15-4-5-15;3-2(4,5)1(6)7/h3,6,10,15,17H,2,4-5,7-9,11-13H2,1H3;(H,6,7)/t17-,19-;/m0./s1
• InChIKey: OQCMRMALSFFCIT-QQTWVUFVSA-N
• XLogP: 3.21
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.45
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid (CID 155831653) is [(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)N2CCC[C@]3(C[C@H](OCC4CC4)CO3)C2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of [(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is OQCMRMALSFFCIT-QQTWVUFVSA-N. The full InChI is InChI=1S/C19H26N2O3.C2HF3O2/c1-14-3-6-16(10-20-14)18(22)21-8-2-7-19(13-21)9-17(12-24-19)23-11-15-4-5-15;3-2(4,5)1(6)7/h3,6,10,15,17H,2,4-5,7-9,11-13H2,1H3;(H,6,7)/t17-,19-;/m0./s1.

What are the key properties of [(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid?

[(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).