[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(methoxymethyl)cyclopropyl]methanone

C13H22N2O3 — CID 137339938

IUPAC[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(methoxymethyl)cyclopropyl]methanone
SMILESCOCC1(C(=O)N2CC3CNCC3(CO)C2)CC1
InChIInChI=1S/C13H22N2O3/c1-18-9-12(2-3-12)11(17)15-5-10-4-14-6-13(10,7-15)8-16/h10,14,16H,2-9H2,1H3
InChIKeyMRUUSTAORYGBJY-UHFFFAOYSA-N
MW254.33 g/mol
LogP-0.55
Rot. Bonds4

About [3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(methoxymethyl)cyclopropyl]methanone

[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(methoxymethyl)cyclopropyl]methanone (PubChem CID 137339938) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is [3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(methoxymethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(methoxymethyl)cyclopropyl]methanone
PubChem CID137339938
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(methoxymethyl)cyclopropyl]methanone
SMILESCOCC1(C(=O)N2CC3CNCC3(CO)C2)CC1
InChIInChI=1S/C13H22N2O3/c1-18-9-12(2-3-12)11(17)15-5-10-4-14-6-13(10,7-15)8-16/h10,14,16H,2-9H2,1H3
InChIKeyMRUUSTAORYGBJY-UHFFFAOYSA-N
XLogP-0.55
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3a-(Hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one
CID 137343636
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
1-(hydroxymethyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide
CID 115182300
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone;hydrochloride
CID 120660109
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone
CID 120660110
(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-(N-methylglycyl)hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]methanol dihydrochloride
CID 137341010

Frequently Asked Questions

What is the IUPAC name of [3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(methoxymethyl)cyclopropyl]methanone?
The IUPAC name of [3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(methoxymethyl)cyclopropyl]methanone (CID 137339938) is [3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(methoxymethyl)cyclopropyl]methanone.
What is the SMILES notation for [3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(methoxymethyl)cyclopropyl]methanone?
The canonical SMILES for [3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(methoxymethyl)cyclopropyl]methanone is COCC1(C(=O)N2CC3CNCC3(CO)C2)CC1.
What is the InChIKey of [3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(methoxymethyl)cyclopropyl]methanone?
The InChIKey is MRUUSTAORYGBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-18-9-12(2-3-12)11(17)15-5-10-4-14-6-13(10,7-15)8-16/h10,14,16H,2-9H2,1H3.
What are the key properties of [3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(methoxymethyl)cyclopropyl]methanone?
[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(methoxymethyl)cyclopropyl]methanone has a molecular weight of 254.33 g/mol, XLogP of -0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(methoxymethyl)cyclopropyl]methanone is sourced from PubChem (CID 137339938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).