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

C14H25N3O2 — CID 137344752

IUPAC2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CC2CNCC2(CO)C1)N1CCCCC1
InChIInChI=1S/C14H25N3O2/c18-11-14-9-15-6-12(14)7-16(10-14)8-13(19)17-4-2-1-3-5-17/h12,15,18H,1-11H2
InChIKeyWXTZYUACSJKWJJ-UHFFFAOYSA-N
MW267.37 g/mol
LogP-0.49
Rot. Bonds3

About 2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-piperidin-1-ylethanone

2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-piperidin-1-ylethanone (PubChem CID 137344752) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-piperidin-1-ylethanone
PubChem CID137344752
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CC2CNCC2(CO)C1)N1CCCCC1
InChIInChI=1S/C14H25N3O2/c18-11-14-9-15-6-12(14)7-16(10-14)8-13(19)17-4-2-1-3-5-17/h12,15,18H,1-11H2
InChIKeyWXTZYUACSJKWJJ-UHFFFAOYSA-N
XLogP-0.49
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-piperidin-1-ylethanone (CID 137344752) is 2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-piperidin-1-ylethanone is O=C(CN1CC2CNCC2(CO)C1)N1CCCCC1.
What is the InChIKey of 2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-piperidin-1-ylethanone?
The InChIKey is WXTZYUACSJKWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c18-11-14-9-15-6-12(14)7-16(10-14)8-13(19)17-4-2-1-3-5-17/h12,15,18H,1-11H2.
What are the key properties of 2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-piperidin-1-ylethanone?
2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-piperidin-1-ylethanone has a molecular weight of 267.37 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 137344752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).