2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-1-pyridinyl]acetic acid

C13H18N2O5 — CID 82217223

IUPAC2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-1-pyridinyl]acetic acid
SMILESO=C(O)Cn1c(CO)cc(=O)c(O)c1CN1CCCC1
InChIInChI=1S/C13H18N2O5/c16-8-9-5-11(17)13(20)10(15(9)7-12(18)19)6-14-3-1-2-4-14/h5,16,20H,1-4,6-8H2,(H,18,19)
InChIKeyIWNADUHLRLVWFE-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.27
Rot. Bonds5

About 2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-1-pyridinyl]acetic acid

2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-1-pyridinyl]acetic acid (PubChem CID 82217223) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-1-pyridinyl]acetic acid
PubChem CID82217223
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-1-pyridinyl]acetic acid
SMILESO=C(O)Cn1c(CO)cc(=O)c(O)c1CN1CCCC1
InChIInChI=1S/C13H18N2O5/c16-8-9-5-11(17)13(20)10(15(9)7-12(18)19)6-14-3-1-2-4-14/h5,16,20H,1-4,6-8H2,(H,18,19)
InChIKeyIWNADUHLRLVWFE-UHFFFAOYSA-N
XLogP-0.27
TPSA103.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-1,6-dihydroxy-N-methyl-7-oxo-2,3-dihydro-1H-indolizine-5-carboxamide
CID 145342994
3-Hydroxy-6-(hydroxymethyl)-1-(3-methoxypropyl)-2-(pyrrolidin-1-ylmethyl)pyridin-4-one
CID 82217103
2-[[3-Hydroxy-1-(3-methoxypropyl)-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid
CID 82217107
1-Butan-2-yl-3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ylmethyl)pyridin-4-one
CID 82217122
1-Butan-2-yl-2-[[ethyl(2-hydroxyethyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyridin-4-one
CID 82217127
2-[[1-Butan-2-yl-3-hydroxy-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid
CID 82217131
1-Butan-2-yl-3-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-(hydroxymethyl)pyridin-4-one
CID 82217133
2-[[Bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)pyridin-4-one
CID 82217147
2-[(Dipropylamino)methyl]-3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)pyridin-4-one
CID 82217152
2-[[Butyl(ethyl)amino]methyl]-3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)pyridin-4-one
CID 82217156
3-Hydroxy-1-(2-hydroxyethyl)-6-methyl-2-(pyrrolidin-1-ylmethyl)pyridin-4-one
CID 82217158
3-Hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-2-(pyrrolidin-1-ylmethyl)pyridin-4-one
CID 82217159

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-1-pyridinyl]acetic acid?
The IUPAC name of 2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-1-pyridinyl]acetic acid (CID 82217223) is 2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-1-pyridinyl]acetic acid is O=C(O)Cn1c(CO)cc(=O)c(O)c1CN1CCCC1.
What is the InChIKey of 2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-1-pyridinyl]acetic acid?
The InChIKey is IWNADUHLRLVWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c16-8-9-5-11(17)13(20)10(15(9)7-12(18)19)6-14-3-1-2-4-14/h5,16,20H,1-4,6-8H2,(H,18,19).
What are the key properties of 2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-1-pyridinyl]acetic acid?
2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-1-pyridinyl]acetic acid has a molecular weight of 282.30 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-1-pyridinyl]acetic acid is sourced from PubChem (CID 82217223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).