(3S)-3-[2-(5-hydroxy-3-pyridinyl)-2-oxoethyl]oxolane-3-carboxylic acid

C12H13NO5 — CID 158867696

IUPAC(3S)-3-[2-(5-hydroxy-3-pyridinyl)-2-oxoethyl]oxolane-3-carboxylic acid
SMILESO=C(C[C@@]1(C(=O)O)CCOC1)c1cncc(O)c1
InChIInChI=1S/C12H13NO5/c14-9-3-8(5-13-6-9)10(15)4-12(11(16)17)1-2-18-7-12/h3,5-6,14H,1-2,4,7H2,(H,16,17)/t12-/m0/s1
InChIKeyJBLICCIOVGVIMZ-LBPRGKRZSA-N
MW251.24 g/mol
LogP0.85
Rot. Bonds4

About (3S)-3-[2-(5-hydroxy-3-pyridinyl)-2-oxoethyl]oxolane-3-carboxylic acid

(3S)-3-[2-(5-hydroxy-3-pyridinyl)-2-oxoethyl]oxolane-3-carboxylic acid (PubChem CID 158867696) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (3S)-3-[2-(5-hydroxy-3-pyridinyl)-2-oxoethyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[2-(5-hydroxy-3-pyridinyl)-2-oxoethyl]oxolane-3-carboxylic acid
PubChem CID158867696
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(3S)-3-[2-(5-hydroxy-3-pyridinyl)-2-oxoethyl]oxolane-3-carboxylic acid
SMILESO=C(C[C@@]1(C(=O)O)CCOC1)c1cncc(O)c1
InChIInChI=1S/C12H13NO5/c14-9-3-8(5-13-6-9)10(15)4-12(11(16)17)1-2-18-7-12/h3,5-6,14H,1-2,4,7H2,(H,16,17)/t12-/m0/s1
InChIKeyJBLICCIOVGVIMZ-LBPRGKRZSA-N
XLogP0.85
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(trimethylsilylmethyl)oxolane-3-carboxylic acid
CID 106322960
3-ethyloxolane-3-carboxylic acid
CID 62740785
3-ethyl-1-(5-hydroxypyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 63850482
5-hydroxypyridine-3-carboxylic acid;hydrate
CID 139205503
3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid
CID 166263819
3-[(2,4,6-trimethylphenyl)methyl]oxolane-3-carboxylic acid
CID 62739415
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410
3-(thiophen-3-ylmethyl)oxolane-3-carboxylic acid
CID 62740627
3-(2-thiophen-2-ylethyl)oxolane-3-carboxylic acid
CID 63774395
(3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 159702603
(3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[2-fluoro-4-[2-fluoro-6-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 149355577
3-(methylsulfanylmethyl)oxolane-3-carboxylic acid
CID 84655667

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(5-hydroxy-3-pyridinyl)-2-oxoethyl]oxolane-3-carboxylic acid?
The IUPAC name of (3S)-3-[2-(5-hydroxy-3-pyridinyl)-2-oxoethyl]oxolane-3-carboxylic acid (CID 158867696) is (3S)-3-[2-(5-hydroxy-3-pyridinyl)-2-oxoethyl]oxolane-3-carboxylic acid.
What is the SMILES notation for (3S)-3-[2-(5-hydroxy-3-pyridinyl)-2-oxoethyl]oxolane-3-carboxylic acid?
The canonical SMILES for (3S)-3-[2-(5-hydroxy-3-pyridinyl)-2-oxoethyl]oxolane-3-carboxylic acid is O=C(C[C@@]1(C(=O)O)CCOC1)c1cncc(O)c1.
What is the InChIKey of (3S)-3-[2-(5-hydroxy-3-pyridinyl)-2-oxoethyl]oxolane-3-carboxylic acid?
The InChIKey is JBLICCIOVGVIMZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13NO5/c14-9-3-8(5-13-6-9)10(15)4-12(11(16)17)1-2-18-7-12/h3,5-6,14H,1-2,4,7H2,(H,16,17)/t12-/m0/s1.
What are the key properties of (3S)-3-[2-(5-hydroxy-3-pyridinyl)-2-oxoethyl]oxolane-3-carboxylic acid?
(3S)-3-[2-(5-hydroxy-3-pyridinyl)-2-oxoethyl]oxolane-3-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(5-hydroxy-3-pyridinyl)-2-oxoethyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 158867696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).