5-(acetamidomethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C7H10N2O4 — CID 19108615

IUPAC5-(acetamidomethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(=O)NCC1CC(C(=O)O)=NO1
InChIInChI=1S/C7H10N2O4/c1-4(10)8-3-5-2-6(7(11)12)9-13-5/h5H,2-3H2,1H3,(H,8,10)(H,11,12)
InChIKeyPADHGBAAQAIIEQ-UHFFFAOYSA-N
MW186.17 g/mol
LogP-0.65
Rot. Bonds3

About 5-(acetamidomethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-(acetamidomethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 19108615) has the molecular formula C7H10N2O4 and a molecular weight of 186.17 g/mol. Its IUPAC name is 5-(acetamidomethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(acetamidomethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID19108615
Molecular FormulaC7H10N2O4
Molecular Weight186.17 g/mol
Exact Mass186.06
IUPAC Name5-(acetamidomethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(=O)NCC1CC(C(=O)O)=NO1
InChIInChI=1S/C7H10N2O4/c1-4(10)8-3-5-2-6(7(11)12)9-13-5/h5H,2-3H2,1H3,(H,8,10)(H,11,12)
InChIKeyPADHGBAAQAIIEQ-UHFFFAOYSA-N
XLogP-0.65
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(acetamidomethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(acetamidomethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 19108615) is 5-(acetamidomethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(acetamidomethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(acetamidomethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CC(=O)NCC1CC(C(=O)O)=NO1.
What is the InChIKey of 5-(acetamidomethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is PADHGBAAQAIIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4/c1-4(10)8-3-5-2-6(7(11)12)9-13-5/h5H,2-3H2,1H3,(H,8,10)(H,11,12).
What are the key properties of 5-(acetamidomethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-(acetamidomethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 186.17 g/mol, XLogP of -0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(acetamidomethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 19108615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).