N-[[(3aR,6aR)-5-(furan-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid

C19H27F3N2O5 — CID 155855935

IUPACN-[[(3aR,6aR)-5-(furan-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(=O)NC[C@]12COC[C@H]1CN(Cc1ccoc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3.C2HF3O2/c1-13(2)5-16(20)18-10-17-11-19(6-14-3-4-21-8-14)7-15(17)9-22-12-17;3-2(4,5)1(6)7/h3-4,8,13,15H,5-7,9-12H2,1-2H3,(H,18,20);(H,6,7)/t15-,17+;/m1./s1
InChIKeyKPCNWLWVINMCOO-KALLACGZSA-N
MW420.43 g/mol
LogP2.52
Rot. Bonds6

About N-[[(3aR,6aR)-5-(furan-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid

N-[[(3aR,6aR)-5-(furan-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid (PubChem CID 155855935) has the molecular formula C19H27F3N2O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-[[(3aR,6aR)-5-(furan-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3aR,6aR)-5-(furan-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid
PubChem CID155855935
Molecular FormulaC19H27F3N2O5
Molecular Weight420.43 g/mol
Exact Mass420.19
IUPAC NameN-[[(3aR,6aR)-5-(furan-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(=O)NC[C@]12COC[C@H]1CN(Cc1ccoc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3.C2HF3O2/c1-13(2)5-16(20)18-10-17-11-19(6-14-3-4-21-8-14)7-15(17)9-22-12-17;3-2(4,5)1(6)7/h3-4,8,13,15H,5-7,9-12H2,1-2H3,(H,18,20);(H,6,7)/t15-,17+;/m1./s1
InChIKeyKPCNWLWVINMCOO-KALLACGZSA-N
XLogP2.52
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3aR,6aS)-5-(furan-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
CID 124783661
N-[[(3aR,6aR)-5-(furan-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1-methylpyrrole-2-carboxamide
CID 97475021
N-[[(3aR,6aR)-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023769
N-[[(3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155831643
3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155835430
N-[[(3aR,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127022112
N-[[(3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 127023545
N-[[(3aS,6aS)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]furan-2-carboxamide
CID 124782399
2-[(3aS,6aR)-5-(furan-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 97474574
N-[[(3aS,6aR)-5-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 127021879
N-[[(3aR,6aR)-5-propan-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155837146
2-[[(3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127023653

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,6aR)-5-(furan-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3aR,6aR)-5-(furan-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid (CID 155855935) is N-[[(3aR,6aR)-5-(furan-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3aR,6aR)-5-(furan-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3aR,6aR)-5-(furan-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid is CC(C)CC(=O)NC[C@]12COC[C@H]1CN(Cc1ccoc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3aR,6aR)-5-(furan-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid?
The InChIKey is KPCNWLWVINMCOO-KALLACGZSA-N. The full InChI is InChI=1S/C17H26N2O3.C2HF3O2/c1-13(2)5-16(20)18-10-17-11-19(6-14-3-4-21-8-14)7-15(17)9-22-12-17;3-2(4,5)1(6)7/h3-4,8,13,15H,5-7,9-12H2,1-2H3,(H,18,20);(H,6,7)/t15-,17+;/m1./s1.
What are the key properties of N-[[(3aR,6aR)-5-(furan-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid?
N-[[(3aR,6aR)-5-(furan-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 420.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,6aR)-5-(furan-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).