2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C20H28F3N3O5 — CID 155835025

IUPAC2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2C[C@@H]3COC[C@@H](CC(=O)N4CCCC4)[C@@H]3C2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3.C2HF3O2/c1-13-6-16(19-24-13)9-20-8-15-12-23-11-14(17(15)10-20)7-18(22)21-4-2-3-5-21;3-2(4,5)1(6)7/h6,14-15,17H,2-5,7-12H2,1H3;(H,6,7)/t14-,15-,17+;/m1./s1
InChIKeyHSSHPYODGBYSCL-HZCGWTNTSA-N
MW447.45 g/mol
LogP2.32
Rot. Bonds4

About 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155835025) has the molecular formula C20H28F3N3O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155835025
Molecular FormulaC20H28F3N3O5
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC Name2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2C[C@@H]3COC[C@@H](CC(=O)N4CCCC4)[C@@H]3C2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3.C2HF3O2/c1-13-6-16(19-24-13)9-20-8-15-12-23-11-14(17(15)10-20)7-18(22)21-4-2-3-5-21;3-2(4,5)1(6)7/h6,14-15,17H,2-5,7-12H2,1H3;(H,6,7)/t14-,15-,17+;/m1./s1
InChIKeyHSSHPYODGBYSCL-HZCGWTNTSA-N
XLogP2.32
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone
CID 97387703
2-[(3aR,7S,7aS)-2-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 127021991
2-[(3aR,7S,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 127024027
2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone
CID 97379926
2-[(3aR,7S,7aS)-2-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 127021415
2-[(3aR,7S,7aS)-2-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone
CID 97379920
2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155841869
(3aR,7S,7aS)-2-[(5-methylfuran-2-yl)methyl]-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155855761
(3aR,7S,7aS)-N,N-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxamide
CID 97379939
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 71942307
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 98752256
2-[(3aR,7S,7aS)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 155841249

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155835025) is 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is Cc1cc(CN2C[C@@H]3COC[C@@H](CC(=O)N4CCCC4)[C@@H]3C2)no1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HSSHPYODGBYSCL-HZCGWTNTSA-N. The full InChI is InChI=1S/C18H27N3O3.C2HF3O2/c1-13-6-16(19-24-13)9-20-8-15-12-23-11-14(17(15)10-20)7-18(22)21-4-2-3-5-21;3-2(4,5)1(6)7/h6,14-15,17H,2-5,7-12H2,1H3;(H,6,7)/t14-,15-,17+;/m1./s1.
What are the key properties of 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 447.45 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).