(4aS,7R,7aR)-4-cyclobutyl-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

C19H30F3NO5 — CID 155824824

IUPAC(4aS,7R,7aR)-4-cyclobutyl-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESC1CC(N2CCO[C@H]3[C@H](OCC4CCOCC4)CC[C@@H]32)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29NO3.C2HF3O2/c1-2-14(3-1)18-8-11-20-17-15(18)4-5-16(17)21-12-13-6-9-19-10-7-13;3-2(4,5)1(6)7/h13-17H,1-12H2;(H,6,7)/t15-,16+,17+;/m0./s1
InChIKeyYSKFPZPEUSJWHW-NINZUIERSA-N
MW409.45 g/mol
LogP2.85
Rot. Bonds4

About (4aS,7R,7aR)-4-cyclobutyl-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

(4aS,7R,7aR)-4-cyclobutyl-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155824824) has the molecular formula C19H30F3NO5 and a molecular weight of 409.45 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-cyclobutyl-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aS,7R,7aR)-4-cyclobutyl-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155824824
Molecular FormulaC19H30F3NO5
Molecular Weight409.45 g/mol
Exact Mass409.21
IUPAC Name(4aS,7R,7aR)-4-cyclobutyl-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESC1CC(N2CCO[C@H]3[C@H](OCC4CCOCC4)CC[C@@H]32)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29NO3.C2HF3O2/c1-2-14(3-1)18-8-11-20-17-15(18)4-5-16(17)21-12-13-6-9-19-10-7-13;3-2(4,5)1(6)7/h13-17H,1-12H2;(H,6,7)/t15-,16+,17+;/m0./s1
InChIKeyYSKFPZPEUSJWHW-NINZUIERSA-N
XLogP2.85
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,7R,7aR)-4-cyclobutyl-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-cyclobutyl-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aS,7R,7aR)-4-cyclobutyl-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155824824) is (4aS,7R,7aR)-4-cyclobutyl-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aS,7R,7aR)-4-cyclobutyl-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aS,7R,7aR)-4-cyclobutyl-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is C1CC(N2CCO[C@H]3[C@H](OCC4CCOCC4)CC[C@@H]32)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,7R,7aR)-4-cyclobutyl-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is YSKFPZPEUSJWHW-NINZUIERSA-N. The full InChI is InChI=1S/C17H29NO3.C2HF3O2/c1-2-14(3-1)18-8-11-20-17-15(18)4-5-16(17)21-12-13-6-9-19-10-7-13;3-2(4,5)1(6)7/h13-17H,1-12H2;(H,6,7)/t15-,16+,17+;/m0./s1.
What are the key properties of (4aS,7R,7aR)-4-cyclobutyl-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aS,7R,7aR)-4-cyclobutyl-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 409.45 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-4-cyclobutyl-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).