(E)-3-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

C14H13N3O4 — CID 106376541

IUPAC(E)-3-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCc1cnc(CNC(=O)c2ccc(/C=C/C(=O)O)cn2)o1
InChIInChI=1S/C14H13N3O4/c1-9-6-16-12(21-9)8-17-14(20)11-4-2-10(7-15-11)3-5-13(18)19/h2-7H,8H2,1H3,(H,17,20)(H,18,19)/b5-3+
InChIKeyPMKRWANMNMUVKT-HWKANZROSA-N
MW287.28 g/mol
LogP1.41
Rot. Bonds5

About (E)-3-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 106376541) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is (E)-3-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID106376541
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name(E)-3-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCc1cnc(CNC(=O)c2ccc(/C=C/C(=O)O)cn2)o1
InChIInChI=1S/C14H13N3O4/c1-9-6-16-12(21-9)8-17-14(20)11-4-2-10(7-15-11)3-5-13(18)19/h2-7H,8H2,1H3,(H,17,20)(H,18,19)/b5-3+
InChIKeyPMKRWANMNMUVKT-HWKANZROSA-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

5-(methylamino)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyridine-2-carboxamide
CID 114180964
3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978782
5-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 106375912
(E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 115408483
3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978820
3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978642
3-(6-acetyl-3-pyridinyl)prop-2-enoic acid
CID 169460546
(E)-3-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107415116
5-(ethylamino)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrazine-2-carboxamide
CID 106377240
3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978753
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-phenylacetamide
CID 110660350
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-phenylbenzamide
CID 110660378

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 106376541) is (E)-3-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is Cc1cnc(CNC(=O)c2ccc(/C=C/C(=O)O)cn2)o1.
What is the InChIKey of (E)-3-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is PMKRWANMNMUVKT-HWKANZROSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-9-6-16-12(21-9)8-17-14(20)11-4-2-10(7-15-11)3-5-13(18)19/h2-7H,8H2,1H3,(H,17,20)(H,18,19)/b5-3+.
What are the key properties of (E)-3-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[(5-methyl-1,3-oxazol-2-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-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 106376541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).