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

C14H13N3O4 — CID 107525843

IUPAC(E)-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCc1cc(CNC(=O)c2ncccc2/C=C/C(=O)O)on1
InChIInChI=1S/C14H13N3O4/c1-9-7-11(21-17-9)8-16-14(20)13-10(3-2-6-15-13)4-5-12(18)19/h2-7H,8H2,1H3,(H,16,20)(H,18,19)/b5-4+
InChIKeyZWNSVVOLBBGFQT-SNAWJCMRSA-N
MW287.28 g/mol
LogP1.41
Rot. Bonds5

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

(E)-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 107525843) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is (E)-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID107525843
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name(E)-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCc1cc(CNC(=O)c2ncccc2/C=C/C(=O)O)on1
InChIInChI=1S/C14H13N3O4/c1-9-7-11(21-17-9)8-16-14(20)13-10(3-2-6-15-13)4-5-12(18)19/h2-7H,8H2,1H3,(H,16,20)(H,18,19)/b5-4+
InChIKeyZWNSVVOLBBGFQT-SNAWJCMRSA-N
XLogP1.41
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525731
(E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525892
(E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525694
(E)-3-[2-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525657
(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525886
(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525691
(E)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]prop-2-enoic acid
CID 103246624
(E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526045
(E)-3-[2-[2-(2-methylpropoxy)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107526080
(E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525906
(E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525643
(E)-3-[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525658

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 107525843) is (E)-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is Cc1cc(CNC(=O)c2ncccc2/C=C/C(=O)O)on1.
What is the InChIKey of (E)-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is ZWNSVVOLBBGFQT-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-9-7-11(21-17-9)8-16-14(20)13-10(3-2-6-15-13)4-5-12(18)19/h2-7H,8H2,1H3,(H,16,20)(H,18,19)/b5-4+.
What are the key properties of (E)-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 287.28 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107525843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).