(E)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]prop-2-enoic acid

C8H10N2O3 — CID 103246624

IUPAC(E)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]prop-2-enoic acid
SMILESCc1cc(CN/C=C/C(=O)O)on1
InChIInChI=1S/C8H10N2O3/c1-6-4-7(13-10-6)5-9-3-2-8(11)12/h2-4,9H,5H2,1H3,(H,11,12)/b3-2+
InChIKeyVNBCCAIRLJDJGO-NSCUHMNNSA-N
MW182.18 g/mol
LogP0.67
Rot. Bonds4

About (E)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]prop-2-enoic acid

(E)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]prop-2-enoic acid (PubChem CID 103246624) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is (E)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]prop-2-enoic acid
PubChem CID103246624
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name(E)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]prop-2-enoic acid
SMILESCc1cc(CN/C=C/C(=O)O)on1
InChIInChI=1S/C8H10N2O3/c1-6-4-7(13-10-6)5-9-3-2-8(11)12/h2-4,9H,5H2,1H3,(H,11,12)/b3-2+
InChIKeyVNBCCAIRLJDJGO-NSCUHMNNSA-N
XLogP0.67
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]prop-2-enoic acid (CID 103246624) is (E)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]prop-2-enoic acid is Cc1cc(CN/C=C/C(=O)O)on1.
What is the InChIKey of (E)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]prop-2-enoic acid?
The InChIKey is VNBCCAIRLJDJGO-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-6-4-7(13-10-6)5-9-3-2-8(11)12/h2-4,9H,5H2,1H3,(H,11,12)/b3-2+.
What are the key properties of (E)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]prop-2-enoic acid?
(E)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]prop-2-enoic acid has a molecular weight of 182.18 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]prop-2-enoic acid is sourced from PubChem (CID 103246624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).