ethyl 2-methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoate

C10H17N3O3 — CID 106399605

IUPACethyl 2-methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoate
SMILESCCOC(=O)C(C)CNCCc1ncno1
InChIInChI=1S/C10H17N3O3/c1-3-15-10(14)8(2)6-11-5-4-9-12-7-13-16-9/h7-8,11H,3-6H2,1-2H3
InChIKeyHDBWKHZJJYWNKU-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.40
Rot. Bonds7

About ethyl 2-methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoate

ethyl 2-methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoate (PubChem CID 106399605) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 2-methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoate
PubChem CID106399605
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Nameethyl 2-methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoate
SMILESCCOC(=O)C(C)CNCCc1ncno1
InChIInChI=1S/C10H17N3O3/c1-3-15-10(14)8(2)6-11-5-4-9-12-7-13-16-9/h7-8,11H,3-6H2,1-2H3
InChIKeyHDBWKHZJJYWNKU-UHFFFAOYSA-N
XLogP0.40
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Ethoxyethyl)-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole
CID 10775505
3,3,3-Trifluoro-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]propanoic acid
CID 106401873
N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 114183949
tert-butyl N-[2-(1,2,4-oxadiazol-5-yl)ethyl]carbamate
CID 54593050
2-(1,2,4-Oxadiazol-5-yl)ethyl 3-aminopropanoate
CID 156106370
2-(1,2,4-Oxadiazol-5-yl)ethyl 3-(diaminomethylideneamino)propanoate
CID 156106449
Triethyl-[3-[2-(1,2,4-oxadiazol-5-yl)ethoxy]-3-oxopropyl]azanium
CID 164942863
Triethyl-[3-[2-(1,2,4-oxadiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide
CID 167575399
1-(3-Ethoxypropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 60285910
Ethyl 3-(1,2,4-oxadiazol-5-ylmethylamino)propanoate
CID 61971145
Ethyl 3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoate
CID 61972719
N-ethyl-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 62852618

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoate?
The IUPAC name of ethyl 2-methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoate (CID 106399605) is ethyl 2-methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoate.
What is the SMILES notation for ethyl 2-methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoate?
The canonical SMILES for ethyl 2-methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoate is CCOC(=O)C(C)CNCCc1ncno1.
What is the InChIKey of ethyl 2-methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoate?
The InChIKey is HDBWKHZJJYWNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-3-15-10(14)8(2)6-11-5-4-9-12-7-13-16-9/h7-8,11H,3-6H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoate?
ethyl 2-methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoate has a molecular weight of 227.26 g/mol, XLogP of 0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoate is sourced from PubChem (CID 106399605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).