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

C11H17F3N2O2 — CID 137343636

IUPAC1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CC2CNCC2(CO)C1
InChIInChI=1S/C11H17F3N2O2/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
InChIKeyHCUPORQSVKWQCA-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.37
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

1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 137343636) has the molecular formula C11H17F3N2O2 and a molecular weight of 266.26 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.

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
PubChem CID137343636
Molecular FormulaC11H17F3N2O2
Molecular Weight266.26 g/mol
Exact Mass266.12
IUPAC Name1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CC2CNCC2(CO)C1
InChIInChI=1S/C11H17F3N2O2/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
InChIKeyHCUPORQSVKWQCA-UHFFFAOYSA-N
XLogP0.37
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.37
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 with MolForge

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Related Compounds

[3-(Hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 112624940
[2-(4,4,4-trifluorobutyl)hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]methanol diacetate (salt)
CID 138387046
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
(4-(Hydroxymethyl)-3,3-dimethylpyrrolidin-1-yl)(pyrrolidin-3-yl)methanone
CID 121202723
[(4R)-4-(hydroxymethyl)-3,3-dimethylpyrrolidin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone
CID 129501494
[(4S)-4-(hydroxymethyl)-3,3-dimethylpyrrolidin-1-yl]-[(3S)-pyrrolidin-3-yl]methanone
CID 129501495
[(4R)-4-(hydroxymethyl)-3,3-dimethylpyrrolidin-1-yl]-[(3S)-pyrrolidin-3-yl]methanone
CID 129501496
[(4S)-4-(hydroxymethyl)-3,3-dimethylpyrrolidin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone
CID 129501497
(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

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?
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 (CID 137343636) is 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one.
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?
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 is 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?
The InChIKey is HCUPORQSVKWQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2/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.
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?
1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 266.26 g/mol, XLogP of 0.37, 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 is sourced from PubChem (CID 137343636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).