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

C11H20N2O3 — CID 137338436

IUPAC4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoic acid
SMILESO=C(O)CCCN1CC2CNCC2(CO)C1
InChIInChI=1S/C11H20N2O3/c14-8-11-6-12-4-9(11)5-13(7-11)3-1-2-10(15)16/h9,12,14H,1-8H2,(H,15,16)
InChIKeyGVQZHJXFTSPNMU-UHFFFAOYSA-N
MW228.29 g/mol
LogP-0.64
Rot. Bonds5

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

4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoic acid (PubChem CID 137338436) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoic acid
PubChem CID137338436
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoic acid
SMILESO=C(O)CCCN1CC2CNCC2(CO)C1
InChIInChI=1S/C11H20N2O3/c14-8-11-6-12-4-9(11)5-13(7-11)3-1-2-10(15)16/h9,12,14H,1-8H2,(H,15,16)
InChIKeyGVQZHJXFTSPNMU-UHFFFAOYSA-N
XLogP-0.64
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoic acid?
The IUPAC name of 4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoic acid (CID 137338436) is 4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoic acid.
What is the SMILES notation for 4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoic acid?
The canonical SMILES for 4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoic acid is O=C(O)CCCN1CC2CNCC2(CO)C1.
What is the InChIKey of 4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoic acid?
The InChIKey is GVQZHJXFTSPNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c14-8-11-6-12-4-9(11)5-13(7-11)3-1-2-10(15)16/h9,12,14H,1-8H2,(H,15,16).
What are the key properties of 4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoic acid?
4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoic acid has a molecular weight of 228.29 g/mol, XLogP of -0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoic acid is sourced from PubChem (CID 137338436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).