6-[3-(carboxymethyl)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]hexanoic acid

C12H17NO7 — CID 171379695

IUPAC6-[3-(carboxymethyl)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)CC(O)(CC(=O)O)C1=O
InChIInChI=1S/C12H17NO7/c14-8-6-12(20,7-10(17)18)11(19)13(8)5-3-1-2-4-9(15)16/h20H,1-7H2,(H,15,16)(H,17,18)
InChIKeyVRJLAIMFXZYWQH-UHFFFAOYSA-N
MW287.27 g/mol
LogP-0.40
Rot. Bonds8

About 6-[3-(carboxymethyl)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]hexanoic acid

6-[3-(carboxymethyl)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]hexanoic acid (PubChem CID 171379695) has the molecular formula C12H17NO7 and a molecular weight of 287.27 g/mol. Its IUPAC name is 6-[3-(carboxymethyl)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[3-(carboxymethyl)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]hexanoic acid
PubChem CID171379695
Molecular FormulaC12H17NO7
Molecular Weight287.27 g/mol
Exact Mass287.10
IUPAC Name6-[3-(carboxymethyl)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)CC(O)(CC(=O)O)C1=O
InChIInChI=1S/C12H17NO7/c14-8-6-12(20,7-10(17)18)11(19)13(8)5-3-1-2-4-9(15)16/h20H,1-7H2,(H,15,16)(H,17,18)
InChIKeyVRJLAIMFXZYWQH-UHFFFAOYSA-N
XLogP-0.40
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxy-1-methyl-2,5-dioxopyrrolidin-3-yl)acetic acid
CID 141172437
5-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid
CID 57107781
6-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)hexanoic acid
CID 43804742
4-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoic acid
CID 43437456
12-(3,3-dimethyl-5-methylidene-2,6-dioxopiperidin-1-yl)dodecanoic acid
CID 169291208
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
10-(3-hydroxy-2,5-dioxopyrrolidin-1-yl)decanoic acid
CID 18790434
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;hydrochloride
CID 24763401
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;pyrrolidine-2,5-dione
CID 155715117
2-(6-hydroxyhexyl)-2-azaspiro[4.6]undecane-1,3-dione
CID 107849640
5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid
CID 28971868
6-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 102689235

Frequently Asked Questions

What is the IUPAC name of 6-[3-(carboxymethyl)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]hexanoic acid?
The IUPAC name of 6-[3-(carboxymethyl)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]hexanoic acid (CID 171379695) is 6-[3-(carboxymethyl)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[3-(carboxymethyl)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]hexanoic acid?
The canonical SMILES for 6-[3-(carboxymethyl)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)CC(O)(CC(=O)O)C1=O.
What is the InChIKey of 6-[3-(carboxymethyl)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]hexanoic acid?
The InChIKey is VRJLAIMFXZYWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO7/c14-8-6-12(20,7-10(17)18)11(19)13(8)5-3-1-2-4-9(15)16/h20H,1-7H2,(H,15,16)(H,17,18).
What are the key properties of 6-[3-(carboxymethyl)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]hexanoic acid?
6-[3-(carboxymethyl)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]hexanoic acid has a molecular weight of 287.27 g/mol, XLogP of -0.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(carboxymethyl)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 171379695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).