4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoic acid

C12H18N2O3 — CID 106373645

IUPAC4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCNCc1nc(C)c(C)o1)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-4-10(12(15)16)5-6-13-7-11-14-8(2)9(3)17-11/h5,13H,4,6-7H2,1-3H3,(H,15,16)
InChIKeySWXUEIYACLYZKX-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.80
Rot. Bonds6

About 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoic acid

4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoic acid (PubChem CID 106373645) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoic acid
PubChem CID106373645
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCNCc1nc(C)c(C)o1)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-4-10(12(15)16)5-6-13-7-11-14-8(2)9(3)17-11/h5,13H,4,6-7H2,1-3H3,(H,15,16)
InChIKeySWXUEIYACLYZKX-UHFFFAOYSA-N
XLogP1.80
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoic acid
CID 106373693
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]butanamide
CID 60972938
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylidenebutan-1-amine
CID 106372671
6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-oxohexanoic acid
CID 106370238
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]hydroxylamine
CID 82594349
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopropanecarboxamide
CID 103623190
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
CID 106372748
3-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylprop-2-en-1-amine
CID 106438365
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]acetonitrile
CID 106372653
methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-ethylbut-2-enoate
CID 103255657
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-methoxypropanoic acid
CID 106373630
[1-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]cyclohexyl]methanol
CID 103966545

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoic acid (CID 106373645) is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoic acid is CCC(=CCNCc1nc(C)c(C)o1)C(=O)O.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoic acid?
The InChIKey is SWXUEIYACLYZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-10(12(15)16)5-6-13-7-11-14-8(2)9(3)17-11/h5,13H,4,6-7H2,1-3H3,(H,15,16).
What are the key properties of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoic acid?
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 106373645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).