3-[(3S)-3-hydroxypiperidin-1-yl]-2,3-dioxopropanoic acid

C8H11NO5 — CID 126987511

IUPAC3-[(3S)-3-hydroxypiperidin-1-yl]-2,3-dioxopropanoic acid
SMILESO=C(O)C(=O)C(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C8H11NO5/c10-5-2-1-3-9(4-5)7(12)6(11)8(13)14/h5,10H,1-4H2,(H,13,14)/t5-/m0/s1
InChIKeyBPBSHGQDAPJCJN-YFKPBYRVSA-N
MW201.18 g/mol
LogP-1.38
Rot. Bonds2

About 3-[(3S)-3-hydroxypiperidin-1-yl]-2,3-dioxopropanoic acid

3-[(3S)-3-hydroxypiperidin-1-yl]-2,3-dioxopropanoic acid (PubChem CID 126987511) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is 3-[(3S)-3-hydroxypiperidin-1-yl]-2,3-dioxopropanoic acid.

Molecular Properties

Compound Name3-[(3S)-3-hydroxypiperidin-1-yl]-2,3-dioxopropanoic acid
PubChem CID126987511
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Name3-[(3S)-3-hydroxypiperidin-1-yl]-2,3-dioxopropanoic acid
SMILESO=C(O)C(=O)C(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C8H11NO5/c10-5-2-1-3-9(4-5)7(12)6(11)8(13)14/h5,10H,1-4H2,(H,13,14)/t5-/m0/s1
InChIKeyBPBSHGQDAPJCJN-YFKPBYRVSA-N
XLogP-1.38
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-hydroxypiperidin-1-yl)-3-oxopropanoic acid
CID 62232255
1-(3-hydroxypiperidin-1-yl)ethanone;methanethiol
CID 143678194
cyclopentyl-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 93040537
1-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one
CID 107224185
7-bicyclo[4.1.0]heptanyl-(3-hydroxypiperidin-1-yl)methanone
CID 71984604
cyclopropyl-[3-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]methanone
CID 43502686
(2S)-2-amino-1-[(3R)-3-hydroxypiperidin-1-yl]propan-1-one
CID 93086372
(3-hydroxypiperidin-1-yl)-(2-methylcyclopropyl)methanone
CID 43415684
2-amino-1-(3-hydroxypiperidin-1-yl)-2-methylpropan-1-one
CID 61264597
2-amino-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43503084
1-[(3S)-3-hydroxypiperidin-1-yl]-2,3-dimethylbutan-1-one
CID 107224947
2-fluoro-1-(3-hydroxypiperidin-1-yl)-2-methylpropan-1-one
CID 126972948

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-hydroxypiperidin-1-yl]-2,3-dioxopropanoic acid?
The IUPAC name of 3-[(3S)-3-hydroxypiperidin-1-yl]-2,3-dioxopropanoic acid (CID 126987511) is 3-[(3S)-3-hydroxypiperidin-1-yl]-2,3-dioxopropanoic acid.
What is the SMILES notation for 3-[(3S)-3-hydroxypiperidin-1-yl]-2,3-dioxopropanoic acid?
The canonical SMILES for 3-[(3S)-3-hydroxypiperidin-1-yl]-2,3-dioxopropanoic acid is O=C(O)C(=O)C(=O)N1CCC[C@H](O)C1.
What is the InChIKey of 3-[(3S)-3-hydroxypiperidin-1-yl]-2,3-dioxopropanoic acid?
The InChIKey is BPBSHGQDAPJCJN-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11NO5/c10-5-2-1-3-9(4-5)7(12)6(11)8(13)14/h5,10H,1-4H2,(H,13,14)/t5-/m0/s1.
What are the key properties of 3-[(3S)-3-hydroxypiperidin-1-yl]-2,3-dioxopropanoic acid?
3-[(3S)-3-hydroxypiperidin-1-yl]-2,3-dioxopropanoic acid has a molecular weight of 201.18 g/mol, XLogP of -1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-hydroxypiperidin-1-yl]-2,3-dioxopropanoic acid is sourced from PubChem (CID 126987511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).