2-[[(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C21H28F3N3O5 — CID 171696402

IUPAC2-[[(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccccn1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O3.C2HF3O2/c23-18(21-9-3-4-10-21)14-25-17-7-6-16-19(17)24-12-11-22(16)13-15-5-1-2-8-20-15;3-2(4,5)1(6)7/h1-2,5,8,16-17,19H,3-4,6-7,9-14H2;(H,6,7)/t16-,17+,19+;/m0./s1
InChIKeyJEROCWGXBXVSCT-DRSYXNBCSA-N
MW459.47 g/mol
LogP2.09
Rot. Bonds5

About 2-[[(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[[(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 171696402) has the molecular formula C21H28F3N3O5 and a molecular weight of 459.47 g/mol. Its IUPAC name is 2-[[(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID171696402
Molecular FormulaC21H28F3N3O5
Molecular Weight459.47 g/mol
Exact Mass459.20
IUPAC Name2-[[(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccccn1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O3.C2HF3O2/c23-18(21-9-3-4-10-21)14-25-17-7-6-16-19(17)24-12-11-22(16)13-15-5-1-2-8-20-15;3-2(4,5)1(6)7/h1-2,5,8,16-17,19H,3-4,6-7,9-14H2;(H,6,7)/t16-,17+,19+;/m0./s1
InChIKeyJEROCWGXBXVSCT-DRSYXNBCSA-N
XLogP2.09
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155835093
(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155837543
(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 171695807
(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171693428
(3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171696442
2-[[(4aS,7R,7aR)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 97365496
(4aS,7S,7aR)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155845766
(3S,3aS,7aR)-3-prop-2-enoxy-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155845560
[(4aS,7R,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclohex-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847370
1-[(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155841174
(4aS,7S,7aR)-7-prop-2-enoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365832
[(4aR,7R,7aS)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone
CID 125232008

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 171696402) is 2-[[(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is O=C(CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccccn1)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is JEROCWGXBXVSCT-DRSYXNBCSA-N. The full InChI is InChI=1S/C19H27N3O3.C2HF3O2/c23-18(21-9-3-4-10-21)14-25-17-7-6-16-19(17)24-12-11-22(16)13-15-5-1-2-8-20-15;3-2(4,5)1(6)7/h1-2,5,8,16-17,19H,3-4,6-7,9-14H2;(H,6,7)/t16-,17+,19+;/m0./s1.
What are the key properties of 2-[[(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[[(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 459.47 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).