2-ethoxy-7-[(1-methylpyrrol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C18H27F3N2O3 — CID 118742912

IUPAC2-ethoxy-7-[(1-methylpyrrol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCCOC1CC2(CCN(Cc3cccn3C)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O.C2HF3O2/c1-3-19-15-11-16(12-15)6-9-18(10-7-16)13-14-5-4-8-17(14)2;3-2(4,5)1(6)7/h4-5,8,15H,3,6-7,9-13H2,1-2H3;(H,6,7)
InChIKeyBVRQSQMBSKGIMS-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.44
Rot. Bonds4

About 2-ethoxy-7-[(1-methylpyrrol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-ethoxy-7-[(1-methylpyrrol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 118742912) has the molecular formula C18H27F3N2O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-ethoxy-7-[(1-methylpyrrol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethoxy-7-[(1-methylpyrrol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID118742912
Molecular FormulaC18H27F3N2O3
Molecular Weight376.42 g/mol
Exact Mass376.20
IUPAC Name2-ethoxy-7-[(1-methylpyrrol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCCOC1CC2(CCN(Cc3cccn3C)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O.C2HF3O2/c1-3-19-15-11-16(12-15)6-9-18(10-7-16)13-14-5-4-8-17(14)2;3-2(4,5)1(6)7/h4-5,8,15H,3,6-7,9-13H2,1-2H3;(H,6,7)
InChIKeyBVRQSQMBSKGIMS-UHFFFAOYSA-N
XLogP3.44
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-7-[(1-methylpyrrol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethoxy-7-[(1-methylpyrrol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 118742912) is 2-ethoxy-7-[(1-methylpyrrol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethoxy-7-[(1-methylpyrrol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethoxy-7-[(1-methylpyrrol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is CCOC1CC2(CCN(Cc3cccn3C)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethoxy-7-[(1-methylpyrrol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is BVRQSQMBSKGIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O.C2HF3O2/c1-3-19-15-11-16(12-15)6-9-18(10-7-16)13-14-5-4-8-17(14)2;3-2(4,5)1(6)7/h4-5,8,15H,3,6-7,9-13H2,1-2H3;(H,6,7).
What are the key properties of 2-ethoxy-7-[(1-methylpyrrol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
2-ethoxy-7-[(1-methylpyrrol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 376.42 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-7-[(1-methylpyrrol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).