3-(1-tert-butylpyridin-1-ium-3-yl)-2-hydroxy-2-[hydroxy(methyl)phosphoryl]propanoic acid

C13H21NO5P+ — CID 167541661

IUPAC3-(1-tert-butylpyridin-1-ium-3-yl)-2-hydroxy-2-[hydroxy(methyl)phosphoryl]propanoic acid
SMILESCC(C)(C)[n+]1cccc(CC(O)(C(=O)O)P(C)(=O)O)c1
InChIInChI=1S/C13H20NO5P/c1-12(2,3)14-7-5-6-10(9-14)8-13(17,11(15)16)20(4,18)19/h5-7,9,17H,8H2,1-4H3,(H-,15,16,18,19)/p+1
InChIKeyBGTFJHMNTCSDQD-UHFFFAOYSA-O
MW302.29 g/mol
LogP0.94
Rot. Bonds4

About 3-(1-tert-butylpyridin-1-ium-3-yl)-2-hydroxy-2-[hydroxy(methyl)phosphoryl]propanoic acid

3-(1-tert-butylpyridin-1-ium-3-yl)-2-hydroxy-2-[hydroxy(methyl)phosphoryl]propanoic acid (PubChem CID 167541661) has the molecular formula C13H21NO5P+ and a molecular weight of 302.29 g/mol. Its IUPAC name is 3-(1-tert-butylpyridin-1-ium-3-yl)-2-hydroxy-2-[hydroxy(methyl)phosphoryl]propanoic acid.

Molecular Properties

Compound Name3-(1-tert-butylpyridin-1-ium-3-yl)-2-hydroxy-2-[hydroxy(methyl)phosphoryl]propanoic acid
PubChem CID167541661
Molecular FormulaC13H21NO5P+
Molecular Weight302.29 g/mol
Exact Mass302.12
IUPAC Name3-(1-tert-butylpyridin-1-ium-3-yl)-2-hydroxy-2-[hydroxy(methyl)phosphoryl]propanoic acid
SMILESCC(C)(C)[n+]1cccc(CC(O)(C(=O)O)P(C)(=O)O)c1
InChIInChI=1S/C13H20NO5P/c1-12(2,3)14-7-5-6-10(9-14)8-13(17,11(15)16)20(4,18)19/h5-7,9,17H,8H2,1-4H3,(H-,15,16,18,19)/p+1
InChIKeyBGTFJHMNTCSDQD-UHFFFAOYSA-O
XLogP0.94
TPSA98.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride
CID 19084782
3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride
CID 19084745
2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride
CID 19084801
1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid
CID 67819183
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-phenylpyridin-1-ium-1-yl)ethyl]phosphinate
CID 59698327
2-[3-(2,2-dimethylpropyl)pyridin-1-ium-1-yl]ethanamine
CID 126609116
2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid
CID 114988665
2-benzyl-2-hydroxybut-3-enoic acid
CID 101385573
2,2-bis(dibenzylphosphoryl)propanoic acid
CID 23103485
2-dimethylsilyl-2-methyl-3-phenylpropanoic acid
CID 150192897
(2S)-2-(hydroxyamino)-2-methyl-3-phenylpropanoic acid
CID 88787436

Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butylpyridin-1-ium-3-yl)-2-hydroxy-2-[hydroxy(methyl)phosphoryl]propanoic acid?
The IUPAC name of 3-(1-tert-butylpyridin-1-ium-3-yl)-2-hydroxy-2-[hydroxy(methyl)phosphoryl]propanoic acid (CID 167541661) is 3-(1-tert-butylpyridin-1-ium-3-yl)-2-hydroxy-2-[hydroxy(methyl)phosphoryl]propanoic acid.
What is the SMILES notation for 3-(1-tert-butylpyridin-1-ium-3-yl)-2-hydroxy-2-[hydroxy(methyl)phosphoryl]propanoic acid?
The canonical SMILES for 3-(1-tert-butylpyridin-1-ium-3-yl)-2-hydroxy-2-[hydroxy(methyl)phosphoryl]propanoic acid is CC(C)(C)[n+]1cccc(CC(O)(C(=O)O)P(C)(=O)O)c1.
What is the InChIKey of 3-(1-tert-butylpyridin-1-ium-3-yl)-2-hydroxy-2-[hydroxy(methyl)phosphoryl]propanoic acid?
The InChIKey is BGTFJHMNTCSDQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20NO5P/c1-12(2,3)14-7-5-6-10(9-14)8-13(17,11(15)16)20(4,18)19/h5-7,9,17H,8H2,1-4H3,(H-,15,16,18,19)/p+1.
What are the key properties of 3-(1-tert-butylpyridin-1-ium-3-yl)-2-hydroxy-2-[hydroxy(methyl)phosphoryl]propanoic acid?
3-(1-tert-butylpyridin-1-ium-3-yl)-2-hydroxy-2-[hydroxy(methyl)phosphoryl]propanoic acid has a molecular weight of 302.29 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butylpyridin-1-ium-3-yl)-2-hydroxy-2-[hydroxy(methyl)phosphoryl]propanoic acid is sourced from PubChem (CID 167541661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).