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

C20H28F3NO5 — CID 127021786

IUPAC(4aS,7R,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCCO[C@@H]1CC[C@H]2[C@H]1OCCN2CCOCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27NO3.C2HF3O2/c1-2-21-17-9-8-16-18(17)22-13-11-19(16)10-12-20-14-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16-18H,2,8-14H2,1H3;(H,6,7)/t16-,17+,18+;/m0./s1
InChIKeyFNRQIQLQVVBBJP-QQBJDQAASA-N
MW419.44 g/mol
LogP3.10
Rot. Bonds7

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

(4aS,7R,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 127021786) has the molecular formula C20H28F3NO5 and a molecular weight of 419.44 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-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)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID127021786
Molecular FormulaC20H28F3NO5
Molecular Weight419.44 g/mol
Exact Mass419.19
IUPAC Name(4aS,7R,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCCO[C@@H]1CC[C@H]2[C@H]1OCCN2CCOCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27NO3.C2HF3O2/c1-2-21-17-9-8-16-18(17)22-13-11-19(16)10-12-20-14-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16-18H,2,8-14H2,1H3;(H,6,7)/t16-,17+,18+;/m0./s1
InChIKeyFNRQIQLQVVBBJP-QQBJDQAASA-N
XLogP3.10
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4aS,7R,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-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)-7-ethoxy-4-(2-phenylmethoxyethyl)-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)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 127021786) is (4aS,7R,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-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)-7-ethoxy-4-(2-phenylmethoxyethyl)-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)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is CCO[C@@H]1CC[C@H]2[C@H]1OCCN2CCOCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,7R,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is FNRQIQLQVVBBJP-QQBJDQAASA-N. The full InChI is InChI=1S/C18H27NO3.C2HF3O2/c1-2-21-17-9-8-16-18(17)22-13-11-19(16)10-12-20-14-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16-18H,2,8-14H2,1H3;(H,6,7)/t16-,17+,18+;/m0./s1.
What are the key properties of (4aS,7R,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aS,7R,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 419.44 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).