2-[(1R,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C19H29F3N2O4 — CID 155854122

IUPAC2-[(1R,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@H]1OC[C@H]2CN(C3CCC3)CC[C@H]21)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N2O2.C2HF3O2/c20-17(18-7-1-2-8-18)10-16-15-6-9-19(14-4-3-5-14)11-13(15)12-21-16;3-2(4,5)1(6)7/h13-16H,1-12H2;(H,6,7)/t13-,15-,16-;/m1./s1
InChIKeyJKEZOKFZEMQWDR-MNZKWVQWSA-N
MW406.45 g/mol
LogP2.52
Rot. Bonds3

About 2-[(1R,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[(1R,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155854122) has the molecular formula C19H29F3N2O4 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[(1R,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1R,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155854122
Molecular FormulaC19H29F3N2O4
Molecular Weight406.45 g/mol
Exact Mass406.21
IUPAC Name2-[(1R,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@H]1OC[C@H]2CN(C3CCC3)CC[C@H]21)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N2O2.C2HF3O2/c20-17(18-7-1-2-8-18)10-16-15-6-9-19(14-4-3-5-14)11-13(15)12-21-16;3-2(4,5)1(6)7/h13-16H,1-12H2;(H,6,7)/t13-,15-,16-;/m1./s1
InChIKeyJKEZOKFZEMQWDR-MNZKWVQWSA-N
XLogP2.52
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[(1S,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155854680
2-[(3aR,7S,7aS)-2-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155848712
2-[(1S,3aS,7aS)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 124787514
1-[(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
CID 155834230
2-[(1S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155838274
2-[(1R,3aR,7aR)-5-[(2-chlorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155843038
2-[(1R,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 171693288
2-[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155854325
1-cyclopropylpiperidine;2,2,2-trifluoroacetic acid
CID 71116090
(1R,3aR,7aR)-5-cyclobutyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97475854
(1S,3aR,7aR)-5-cyclobutyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97476603
2-[(1R,3aR,7aR)-5-[(2-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 155825750

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1R,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155854122) is 2-[(1R,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1R,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1R,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is O=C(C[C@H]1OC[C@H]2CN(C3CCC3)CC[C@H]21)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1R,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is JKEZOKFZEMQWDR-MNZKWVQWSA-N. The full InChI is InChI=1S/C17H28N2O2.C2HF3O2/c20-17(18-7-1-2-8-18)10-16-15-6-9-19(14-4-3-5-14)11-13(15)12-21-16;3-2(4,5)1(6)7/h13-16H,1-12H2;(H,6,7)/t13-,15-,16-;/m1./s1.
What are the key properties of 2-[(1R,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[(1R,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 406.45 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).