ethyl 3,3-dimethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]butanoate

C13H21N3O4 — CID 104917814

IUPACethyl 3,3-dimethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCc1noc(C)n1)C(C)(C)C
InChIInChI=1S/C13H21N3O4/c1-6-19-12(18)10(13(3,4)5)11(17)14-7-9-15-8(2)20-16-9/h10H,6-7H2,1-5H3,(H,14,17)
InChIKeySKAKPKJVEUKIMH-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.22
Rot. Bonds5

About ethyl 3,3-dimethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]butanoate

ethyl 3,3-dimethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]butanoate (PubChem CID 104917814) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]butanoate
PubChem CID104917814
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Nameethyl 3,3-dimethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCc1noc(C)n1)C(C)(C)C
InChIInChI=1S/C13H21N3O4/c1-6-19-12(18)10(13(3,4)5)11(17)14-7-9-15-8(2)20-16-9/h10H,6-7H2,1-5H3,(H,14,17)
InChIKeySKAKPKJVEUKIMH-UHFFFAOYSA-N
XLogP1.22
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide
CID 106396531
3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-sulfanylbutanamide
CID 106410052
2-amino-2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pentanamide
CID 103811688
2-amino-3-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]propanamide
CID 106396516
2-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]propanamide
CID 103881620
2-amino-4-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pentanamide
CID 103811641
ethyl 3,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]butanoate
CID 116537892
2-methyl-2-(methylamino)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]propanamide
CID 106396588
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxopropanamide
CID 130667873
4-(2-aminoethyl)-5,5-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]hexanamide
CID 106396814
(2S)-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]butanamide
CID 97226714
ethyl 3,3-dimethyl-2-[(4-methyl-3-pyridinyl)methylcarbamoyl]butanoate
CID 114957287

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]butanoate (CID 104917814) is ethyl 3,3-dimethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]butanoate is CCOC(=O)C(C(=O)NCc1noc(C)n1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]butanoate?
The InChIKey is SKAKPKJVEUKIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-6-19-12(18)10(13(3,4)5)11(17)14-7-9-15-8(2)20-16-9/h10H,6-7H2,1-5H3,(H,14,17).
What are the key properties of ethyl 3,3-dimethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]butanoate?
ethyl 3,3-dimethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]butanoate has a molecular weight of 283.33 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]butanoate is sourced from PubChem (CID 104917814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).