5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

C9H12N2O5 — CID 106670144

IUPAC5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CC(O)C(O)C2)on1
InChIInChI=1S/C9H12N2O5/c12-7-3-11(4-8(7)13)2-5-1-6(9(14)15)10-16-5/h1,7-8,12-13H,2-4H2,(H,14,15)
InChIKeyJTEOGLDJUKPXRQ-UHFFFAOYSA-N
MW228.20 g/mol
LogP-1.09
Rot. Bonds3

About 5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 106670144) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is 5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID106670144
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CC(O)C(O)C2)on1
InChIInChI=1S/C9H12N2O5/c12-7-3-11(4-8(7)13)2-5-1-6(9(14)15)10-16-5/h1,7-8,12-13H,2-4H2,(H,14,15)
InChIKeyJTEOGLDJUKPXRQ-UHFFFAOYSA-N
XLogP-1.09
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-oxopiperidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397903
5-(piperazin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397942
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
CID 61397827
(3R,4S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 115278409
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 79938637
5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
CID 55117077
5-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 63170748
5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397847
5-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 62937964
5-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
CID 82691708
5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 63003611
5-[(3-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397934

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid (CID 106670144) is 5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CN2CC(O)C(O)C2)on1.
What is the InChIKey of 5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is JTEOGLDJUKPXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c12-7-3-11(4-8(7)13)2-5-1-6(9(14)15)10-16-5/h1,7-8,12-13H,2-4H2,(H,14,15).
What are the key properties of 5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 228.20 g/mol, XLogP of -1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 106670144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).