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

C20H26F3NO5 — CID 155852638

IUPAC(4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESC=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(OC)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25NO3.C2HF3O2/c1-3-11-21-17-9-8-16-18(17)22-12-10-19(16)13-14-4-6-15(20-2)7-5-14;3-2(4,5)1(6)7/h3-7,16-18H,1,8-13H2,2H3;(H,6,7)/t16-,17+,18+;/m0./s1
InChIKeyXYYNAKMVQIQNAD-QQBJDQAASA-N
MW417.42 g/mol
LogP3.26
Rot. Bonds6

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

(4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155852638) has the molecular formula C20H26F3NO5 and a molecular weight of 417.42 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-prop-2-enoxy-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-[(4-methoxyphenyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155852638
Molecular FormulaC20H26F3NO5
Molecular Weight417.42 g/mol
Exact Mass417.18
IUPAC Name(4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESC=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(OC)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25NO3.C2HF3O2/c1-3-11-21-17-9-8-16-18(17)22-12-10-19(16)13-14-4-6-15(20-2)7-5-14;3-2(4,5)1(6)7/h3-7,16-18H,1,8-13H2,2H3;(H,6,7)/t16-,17+,18+;/m0./s1
InChIKeyXYYNAKMVQIQNAD-QQBJDQAASA-N
XLogP3.26
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155838673
(4aS,7S,7aR)-4-(1,3-benzodioxol-5-ylmethyl)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155828758
(4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171696133
(4aS,7S,7aR)-7-ethoxy-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365782
(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155860327
(3S,3aS,7aR)-3-prop-2-enoxy-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155824206
(4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155829418
(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155828083
(3aS,6aR)-1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155828691
(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380518
(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155848519
(4aS,7S,7aR)-7-ethoxy-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155828784

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-prop-2-enoxy-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-[(4-methoxyphenyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155852638) is (4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-prop-2-enoxy-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-[(4-methoxyphenyl)methyl]-7-prop-2-enoxy-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-[(4-methoxyphenyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(OC)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is XYYNAKMVQIQNAD-QQBJDQAASA-N. The full InChI is InChI=1S/C18H25NO3.C2HF3O2/c1-3-11-21-17-9-8-16-18(17)22-12-10-19(16)13-14-4-6-15(20-2)7-5-14;3-2(4,5)1(6)7/h3-7,16-18H,1,8-13H2,2H3;(H,6,7)/t16-,17+,18+;/m0./s1.
What are the key properties of (4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 417.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).