3-(cyclopropylmethoxy)-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C21H29F3N2O5 — CID 118744428

IUPAC3-(cyclopropylmethoxy)-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOc1ncccc1CN1CCC2(CC1)CC(OCC1CC1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3.C2HF3O2/c1-22-18-16(3-2-8-20-18)12-21-9-6-19(7-10-21)11-17(14-24-19)23-13-15-4-5-15;3-2(4,5)1(6)7/h2-3,8,15,17H,4-7,9-14H2,1H3;(H,6,7)
InChIKeyHJVKQQSCKIQOGL-UHFFFAOYSA-N
MW446.47 g/mol
LogP3.27
Rot. Bonds6

About 3-(cyclopropylmethoxy)-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-(cyclopropylmethoxy)-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118744428) has the molecular formula C21H29F3N2O5 and a molecular weight of 446.47 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118744428
Molecular FormulaC21H29F3N2O5
Molecular Weight446.47 g/mol
Exact Mass446.20
IUPAC Name3-(cyclopropylmethoxy)-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOc1ncccc1CN1CCC2(CC1)CC(OCC1CC1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3.C2HF3O2/c1-22-18-16(3-2-8-20-18)12-21-9-6-19(7-10-21)11-17(14-24-19)23-13-15-4-5-15;3-2(4,5)1(6)7/h2-3,8,15,17H,4-7,9-14H2,1H3;(H,6,7)
InChIKeyHJVKQQSCKIQOGL-UHFFFAOYSA-N
XLogP3.27
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(cyclopropylmethoxy)-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118744428) is 3-(cyclopropylmethoxy)-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(cyclopropylmethoxy)-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(cyclopropylmethoxy)-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COc1ncccc1CN1CCC2(CC1)CC(OCC1CC1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(cyclopropylmethoxy)-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is HJVKQQSCKIQOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3.C2HF3O2/c1-22-18-16(3-2-8-20-18)12-21-9-6-19(7-10-21)11-17(14-24-19)23-13-15-4-5-15;3-2(4,5)1(6)7/h2-3,8,15,17H,4-7,9-14H2,1H3;(H,6,7).
What are the key properties of 3-(cyclopropylmethoxy)-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-(cyclopropylmethoxy)-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 446.47 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).