(E)-2-(aminomethyl)-3-(3-phenyl-1,2-oxazol-5-yl)prop-2-enoic acid

C13H12N2O3 — CID 11253566

IUPAC(E)-2-(aminomethyl)-3-(3-phenyl-1,2-oxazol-5-yl)prop-2-enoic acid
SMILESNC/C(=C\c1cc(-c2ccccc2)no1)C(=O)O
InChIInChI=1S/C13H12N2O3/c14-8-10(13(16)17)6-11-7-12(15-18-11)9-4-2-1-3-5-9/h1-7H,8,14H2,(H,16,17)/b10-6+
InChIKeyCIKPMSHOAAKSKZ-UXBLZVDNSA-N
MW244.25 g/mol
LogP1.77
Rot. Bonds4

About (E)-2-(aminomethyl)-3-(3-phenyl-1,2-oxazol-5-yl)prop-2-enoic acid

(E)-2-(aminomethyl)-3-(3-phenyl-1,2-oxazol-5-yl)prop-2-enoic acid (PubChem CID 11253566) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (E)-2-(aminomethyl)-3-(3-phenyl-1,2-oxazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(aminomethyl)-3-(3-phenyl-1,2-oxazol-5-yl)prop-2-enoic acid
PubChem CID11253566
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(E)-2-(aminomethyl)-3-(3-phenyl-1,2-oxazol-5-yl)prop-2-enoic acid
SMILESNC/C(=C\c1cc(-c2ccccc2)no1)C(=O)O
InChIInChI=1S/C13H12N2O3/c14-8-10(13(16)17)6-11-7-12(15-18-11)9-4-2-1-3-5-9/h1-7H,8,14H2,(H,16,17)/b10-6+
InChIKeyCIKPMSHOAAKSKZ-UXBLZVDNSA-N
XLogP1.77
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.77
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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Related Compounds

(E)-1-(3-phenyl-1,2-oxazol-5-yl)pent-1-en-3-one
CID 154926167
3-(aminomethyl)-N-methylcyclobutan-1-amine;3-phenyl-1,2-oxazole-5-carbaldehyde
CID 145111341
(Z)-N-[tert-butyl(dimethyl)silyl]-1-phenyl-2-(3-phenyl-1,2-oxazol-5-yl)ethenamine
CID 13333693
4-(3-phenyl-1,2-oxazol-5-yl)butanoic acid
CID 102036434
(3-phenyl-1,2-oxazol-5-yl) trifluoromethanesulfonate
CID 12969696
2-phenylacetyl chloride;3-phenyl-1,2-oxazol-5-amine
CID 87620119
(3E)-5-acetyl-3-[(3-phenyl-1,2-oxazol-5-yl)methylidene]oxolan-2-one
CID 101105045
1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one
CID 10130602
2-amino-N-(3-phenyl-1,2-oxazol-5-yl)benzamide
CID 10826519
(3-phenyl-1,2-oxazol-5-yl)methanesulfinic acid
CID 165450453
N-(1-aminopropan-2-yl)-N-methyl-3-phenyl-1,2-oxazole-5-carboxamide;hydrochloride
CID 119584563
1-(3-phenyl-1,2-oxazol-5-yl)ethenamine
CID 143747120

Frequently Asked Questions

What is the IUPAC name of (E)-2-(aminomethyl)-3-(3-phenyl-1,2-oxazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-(aminomethyl)-3-(3-phenyl-1,2-oxazol-5-yl)prop-2-enoic acid (CID 11253566) is (E)-2-(aminomethyl)-3-(3-phenyl-1,2-oxazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-(aminomethyl)-3-(3-phenyl-1,2-oxazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-(aminomethyl)-3-(3-phenyl-1,2-oxazol-5-yl)prop-2-enoic acid is NC/C(=C\c1cc(-c2ccccc2)no1)C(=O)O.
What is the InChIKey of (E)-2-(aminomethyl)-3-(3-phenyl-1,2-oxazol-5-yl)prop-2-enoic acid?
The InChIKey is CIKPMSHOAAKSKZ-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H12N2O3/c14-8-10(13(16)17)6-11-7-12(15-18-11)9-4-2-1-3-5-9/h1-7H,8,14H2,(H,16,17)/b10-6+.
What are the key properties of (E)-2-(aminomethyl)-3-(3-phenyl-1,2-oxazol-5-yl)prop-2-enoic acid?
(E)-2-(aminomethyl)-3-(3-phenyl-1,2-oxazol-5-yl)prop-2-enoic acid has a molecular weight of 244.25 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(aminomethyl)-3-(3-phenyl-1,2-oxazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 11253566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).