(3R,5S)-3-(cyclopropylmethoxy)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C19H27F3N2O5 — CID 155825424

IUPAC(3R,5S)-3-(cyclopropylmethoxy)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CC[C@]2(C[C@@H](OCC3CC3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3.C2HF3O2/c1-12-16(13(2)22-18-12)8-19-6-5-17(11-19)7-15(10-21-17)20-9-14-3-4-14;3-2(4,5)1(6)7/h14-15H,3-11H2,1-2H3;(H,6,7)/t15-,17+;/m1./s1
InChIKeyLYNKULXMOTXYPM-KALLACGZSA-N
MW420.43 g/mol
LogP3.08
Rot. Bonds5

About (3R,5S)-3-(cyclopropylmethoxy)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

(3R,5S)-3-(cyclopropylmethoxy)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155825424) has the molecular formula C19H27F3N2O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is (3R,5S)-3-(cyclopropylmethoxy)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,5S)-3-(cyclopropylmethoxy)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
PubChem CID155825424
Molecular FormulaC19H27F3N2O5
Molecular Weight420.43 g/mol
Exact Mass420.19
IUPAC Name(3R,5S)-3-(cyclopropylmethoxy)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CC[C@]2(C[C@@H](OCC3CC3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3.C2HF3O2/c1-12-16(13(2)22-18-12)8-19-6-5-17(11-19)7-15(10-21-17)20-9-14-3-4-14;3-2(4,5)1(6)7/h14-15H,3-11H2,1-2H3;(H,6,7)/t15-,17+;/m1./s1
InChIKeyLYNKULXMOTXYPM-KALLACGZSA-N
XLogP3.08
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,5S)-3-(cyclopropylmethoxy)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-(cyclopropylmethoxy)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,5S)-3-(cyclopropylmethoxy)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 155825424) is (3R,5S)-3-(cyclopropylmethoxy)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,5S)-3-(cyclopropylmethoxy)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,5S)-3-(cyclopropylmethoxy)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1CC[C@]2(C[C@@H](OCC3CC3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,5S)-3-(cyclopropylmethoxy)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is LYNKULXMOTXYPM-KALLACGZSA-N. The full InChI is InChI=1S/C17H26N2O3.C2HF3O2/c1-12-16(13(2)22-18-12)8-19-6-5-17(11-19)7-15(10-21-17)20-9-14-3-4-14;3-2(4,5)1(6)7/h14-15H,3-11H2,1-2H3;(H,6,7)/t15-,17+;/m1./s1.
What are the key properties of (3R,5S)-3-(cyclopropylmethoxy)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
(3R,5S)-3-(cyclopropylmethoxy)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 420.43 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-(cyclopropylmethoxy)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).