2-[[4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C21H29F3N2O6 — CID 155855617

IUPAC2-[[4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COCC1CC2OCCN(Cc3ccco3)C2C1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O4.C2HF3O2/c22-19(20-5-1-2-6-20)14-23-13-15-10-17-18(11-15)25-9-7-21(17)12-16-4-3-8-24-16;3-2(4,5)1(6)7/h3-4,8,15,17-18H,1-2,5-7,9-14H2;(H,6,7)
InChIKeyQUBRMVVILOJBSH-UHFFFAOYSA-N
MW462.47 g/mol
LogP2.53
Rot. Bonds6

About 2-[[4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[[4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155855617) has the molecular formula C21H29F3N2O6 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155855617
Molecular FormulaC21H29F3N2O6
Molecular Weight462.47 g/mol
Exact Mass462.20
IUPAC Name2-[[4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COCC1CC2OCCN(Cc3ccco3)C2C1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O4.C2HF3O2/c22-19(20-5-1-2-6-20)14-23-13-15-10-17-18(11-15)25-9-7-21(17)12-16-4-3-8-24-16;3-2(4,5)1(6)7/h3-4,8,15,17-18H,1-2,5-7,9-14H2;(H,6,7)
InChIKeyQUBRMVVILOJBSH-UHFFFAOYSA-N
XLogP2.53
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 131649646
2-[[(4aS,6S,7aS)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 124522341
2-[[(4aR,6S,7aR)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 98779191
2-[[(4aS,6S,7aS)-4-(furan-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 124520979
N,N-dimethyl-2-[[4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]acetamide;2,2,2-trifluoroacetic acid
CID 171694686
4-(furan-2-ylmethyl)-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131641590
(4aR,7aR)-4-(furan-3-ylmethyl)-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127022679
2-[6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 155834701
(4aS,7S,7aR)-4-(furan-2-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155841790
7-(furan-2-ylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155838244
(3S,3aS,7aR)-1-(furan-2-ylmethyl)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155854697
[(2R,3aS,6aS)-4-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 171685843

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155855617) is 2-[[4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is O=C(COCC1CC2OCCN(Cc3ccco3)C2C1)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QUBRMVVILOJBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4.C2HF3O2/c22-19(20-5-1-2-6-20)14-23-13-15-10-17-18(11-15)25-9-7-21(17)12-16-4-3-8-24-16;3-2(4,5)1(6)7/h3-4,8,15,17-18H,1-2,5-7,9-14H2;(H,6,7).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[[4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 462.47 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).