2,3-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid

C14H18N2O4 — CID 76992612

IUPAC2,3-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCCC1c1cc(C)no1
InChIInChI=1S/C14H18N2O4/c1-8-7-12(20-15-8)11-5-4-6-16(11)13(17)9(2)10(3)14(18)19/h7,11H,4-6H2,1-3H3,(H,18,19)
InChIKeyGPZKJBJCBIPREP-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.07
Rot. Bonds3

About 2,3-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 76992612) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2,3-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID76992612
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2,3-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCCC1c1cc(C)no1
InChIInChI=1S/C14H18N2O4/c1-8-7-12(20-15-8)11-5-4-6-16(11)13(17)9(2)10(3)14(18)19/h7,11H,4-6H2,1-3H3,(H,18,19)
InChIKeyGPZKJBJCBIPREP-UHFFFAOYSA-N
XLogP2.07
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(azetidin-3-ylidene)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 116676632
1-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 127322889
cyclohexyl-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 53017114
cyclohexyl-[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methanone
CID 56920108
(2R)-2-amino-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119112336
2-(methylamino)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 60963154
2-cyclopentyl-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 53017109
(3,5-dimethyl-1,2-oxazol-4-yl)-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 53013793
[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-(oxan-2-yl)methanone
CID 127620950
2-amino-2-cyclopropyl-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 54873424
1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 97313698
ethyl 4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobutanoate
CID 60976035

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid (CID 76992612) is 2,3-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N1CCCC1c1cc(C)no1.
What is the InChIKey of 2,3-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is GPZKJBJCBIPREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-8-7-12(20-15-8)11-5-4-6-16(11)13(17)9(2)10(3)14(18)19/h7,11H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 2,3-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 278.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).