1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride

C11H18ClF3N2O2 — CID 154916512

IUPAC1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
SMILESCl.O=C(CCC(F)(F)F)N1CC2CNCC2(CO)C1
InChIInChI=1S/C11H17F3N2O2.ClH/c12-11(13,14)2-1-9(18)16-4-8-3-15-5-10(8,6-16)7-17;/h8,15,17H,1-7H2;1H
InChIKeyWUCQMYOYNJNZLV-UHFFFAOYSA-N
MW302.72 g/mol
LogP0.79
Rot. Bonds3

About 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride

1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride (PubChem CID 154916512) has the molecular formula C11H18ClF3N2O2 and a molecular weight of 302.72 g/mol. Its IUPAC name is 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
PubChem CID154916512
Molecular FormulaC11H18ClF3N2O2
Molecular Weight302.72 g/mol
Exact Mass302.10
IUPAC Name1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
SMILESCl.O=C(CCC(F)(F)F)N1CC2CNCC2(CO)C1
InChIInChI=1S/C11H17F3N2O2.ClH/c12-11(13,14)2-1-9(18)16-4-8-3-15-5-10(8,6-16)7-17;/h8,15,17H,1-7H2;1H
InChIKeyWUCQMYOYNJNZLV-UHFFFAOYSA-N
XLogP0.79
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride with MolForge

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Related Compounds

[3-(Hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 112624940
1-[3a-(Hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one
CID 137343636
[2-(4,4,4-trifluorobutyl)hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]methanol diacetate (salt)
CID 138387046
(2-acetylhexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl)methanol hydrochloride
CID 137336586
[2-{[1-(methoxymethyl)cyclopropyl]carbonyl}hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]methanol hydrochloride
CID 137339938
[2-(3-ethoxypropanoyl)hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]methanol hydrochloride
CID 137345068
1-[3a-(Hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;hydrochloride
CID 154917030
[3a-(Hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(methoxymethyl)cyclopropyl]methanone;hydrochloride
CID 154917437
1-[3a-(Hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride
CID 154918047

Frequently Asked Questions

What is the IUPAC name of 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride?
The IUPAC name of 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride (CID 154916512) is 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride.
What is the SMILES notation for 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride?
The canonical SMILES for 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride is Cl.O=C(CCC(F)(F)F)N1CC2CNCC2(CO)C1.
What is the InChIKey of 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride?
The InChIKey is WUCQMYOYNJNZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2.ClH/c12-11(13,14)2-1-9(18)16-4-8-3-15-5-10(8,6-16)7-17;/h8,15,17H,1-7H2;1H.
What are the key properties of 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride?
1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride has a molecular weight of 302.72 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride is sourced from PubChem (CID 154916512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).