2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-oxoacetic acid

C9H15NO4 — CID 124680668

IUPAC2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-oxoacetic acid
SMILESC[C@H](O)C1CCN(C(=O)C(=O)O)CC1
InChIInChI=1S/C9H15NO4/c1-6(11)7-2-4-10(5-3-7)8(12)9(13)14/h6-7,11H,2-5H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyCQSRTEAYRNGBDF-LURJTMIESA-N
MW201.22 g/mol
LogP-0.31
Rot. Bonds1

About 2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-oxoacetic acid

2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-oxoacetic acid (PubChem CID 124680668) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-oxoacetic acid
PubChem CID124680668
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-oxoacetic acid
SMILESC[C@H](O)C1CCN(C(=O)C(=O)O)CC1
InChIInChI=1S/C9H15NO4/c1-6(11)7-2-4-10(5-3-7)8(12)9(13)14/h6-7,11H,2-5H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyCQSRTEAYRNGBDF-LURJTMIESA-N
XLogP-0.31
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 175316755
azepan-1-yl-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835725
(2R)-2-chloro-1-[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]propan-1-one
CID 129410243
2-chloro-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 103881627
1-[4-(1-hydroxyethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 106837028
2-methyl-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 91076591
1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-(methylamino)ethanone
CID 103810252
3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]-methylamino]propanoic acid
CID 106836785
4-hydroxy-1-[4-(1-hydroxyethyl)piperidin-1-yl]pentan-1-one
CID 106741495
3-hydroxy-2-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 106836832
2-hydroxy-1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-phenylethanone
CID 111539102
[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]-piperidin-4-ylmethanone
CID 129371132

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-oxoacetic acid (CID 124680668) is 2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-oxoacetic acid is C[C@H](O)C1CCN(C(=O)C(=O)O)CC1.
What is the InChIKey of 2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-oxoacetic acid?
The InChIKey is CQSRTEAYRNGBDF-LURJTMIESA-N. The full InChI is InChI=1S/C9H15NO4/c1-6(11)7-2-4-10(5-3-7)8(12)9(13)14/h6-7,11H,2-5H2,1H3,(H,13,14)/t6-/m0/s1.
What are the key properties of 2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-oxoacetic acid?
2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-oxoacetic acid has a molecular weight of 201.22 g/mol, XLogP of -0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 124680668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).