2-[[(3aS,6aS)-2-cyclopentyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C19H31F3N2O4 — CID 127022029

IUPAC2-[[(3aS,6aS)-2-cyclopentyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC[C@@]12CCC[C@@H]1CN(C1CCCC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N2O2.C2HF3O2/c1-18(2)16(20)11-21-13-17-9-5-6-14(17)10-19(12-17)15-7-3-4-8-15;3-2(4,5)1(6)7/h14-15H,3-13H2,1-2H3;(H,6,7)/t14-,17+;/m1./s1
InChIKeyBZVXOMMXJMBHTK-CVLQQERVSA-N
MW408.46 g/mol
LogP2.77
Rot. Bonds5

About 2-[[(3aS,6aS)-2-cyclopentyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[(3aS,6aS)-2-cyclopentyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 127022029) has the molecular formula C19H31F3N2O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[[(3aS,6aS)-2-cyclopentyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(3aS,6aS)-2-cyclopentyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID127022029
Molecular FormulaC19H31F3N2O4
Molecular Weight408.46 g/mol
Exact Mass408.22
IUPAC Name2-[[(3aS,6aS)-2-cyclopentyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC[C@@]12CCC[C@@H]1CN(C1CCCC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N2O2.C2HF3O2/c1-18(2)16(20)11-21-13-17-9-5-6-14(17)10-19(12-17)15-7-3-4-8-15;3-2(4,5)1(6)7/h14-15H,3-13H2,1-2H3;(H,6,7)/t14-,17+;/m1./s1
InChIKeyBZVXOMMXJMBHTK-CVLQQERVSA-N
XLogP2.77
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aS)-2-cyclopentyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(3aS,6aS)-2-cyclopentyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 127022029) is 2-[[(3aS,6aS)-2-cyclopentyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(3aS,6aS)-2-cyclopentyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(3aS,6aS)-2-cyclopentyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)COC[C@@]12CCC[C@@H]1CN(C1CCCC1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(3aS,6aS)-2-cyclopentyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is BZVXOMMXJMBHTK-CVLQQERVSA-N. The full InChI is InChI=1S/C17H30N2O2.C2HF3O2/c1-18(2)16(20)11-21-13-17-9-5-6-14(17)10-19(12-17)15-7-3-4-8-15;3-2(4,5)1(6)7/h14-15H,3-13H2,1-2H3;(H,6,7)/t14-,17+;/m1./s1.
What are the key properties of 2-[[(3aS,6aS)-2-cyclopentyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[[(3aS,6aS)-2-cyclopentyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 408.46 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aS)-2-cyclopentyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).