ethyl 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

C12H18N2O4 — CID 79472255

IUPACethyl 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(CCCOC)no2)CC1
InChIInChI=1S/C12H18N2O4/c1-3-17-11(15)12(6-7-12)10-13-9(14-18-10)5-4-8-16-2/h3-8H2,1-2H3
InChIKeySAWXVHTWKJCAQB-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.24
Rot. Bonds7

About ethyl 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

ethyl 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (PubChem CID 79472255) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
PubChem CID79472255
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nameethyl 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(CCCOC)no2)CC1
InChIInChI=1S/C12H18N2O4/c1-3-17-11(15)12(6-7-12)10-13-9(14-18-10)5-4-8-16-2/h3-8H2,1-2H3
InChIKeySAWXVHTWKJCAQB-UHFFFAOYSA-N
XLogP1.24
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79472476
methyl 1-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 102927035
ethyl 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
CID 79953262
ethyl 1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
CID 79472487
ethyl 1-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 116704720
ethyl 1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79472575
ethyl 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79480061
ethyl 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79480058
ethyl 1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylate
CID 79472027
1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 65094591
ethyl 1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79471725
ethyl 1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 116743986

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (CID 79472255) is ethyl 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2nc(CCCOC)no2)CC1.
What is the InChIKey of ethyl 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The InChIKey is SAWXVHTWKJCAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-17-11(15)12(6-7-12)10-13-9(14-18-10)5-4-8-16-2/h3-8H2,1-2H3.
What are the key properties of ethyl 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
ethyl 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 1.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 79472255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).