4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]oxolane-3-carboxylic acid

C14H23N3O4 — CID 66247880

IUPAC4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(Cc1nc(C(C)(C)C)no1)C1COCC1C(=O)O
InChIInChI=1S/C14H23N3O4/c1-5-17(10-8-20-7-9(10)12(18)19)6-11-15-13(16-21-11)14(2,3)4/h9-10H,5-8H2,1-4H3,(H,18,19)
InChIKeyDGRPKARSQUIALE-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.29
Rot. Bonds5

About 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]oxolane-3-carboxylic acid

4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]oxolane-3-carboxylic acid (PubChem CID 66247880) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]oxolane-3-carboxylic acid
PubChem CID66247880
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(Cc1nc(C(C)(C)C)no1)C1COCC1C(=O)O
InChIInChI=1S/C14H23N3O4/c1-5-17(10-8-20-7-9(10)12(18)19)6-11-15-13(16-21-11)14(2,3)4/h9-10H,5-8H2,1-4H3,(H,18,19)
InChIKeyDGRPKARSQUIALE-UHFFFAOYSA-N
XLogP1.29
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236018
4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236625
4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236406
4-[ethyl-[(2-methylpyrazol-3-yl)methyl]amino]oxolane-3-carboxylic acid
CID 66246701
4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid
CID 66245915
4-[ethyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]oxolane-3-carboxylic acid
CID 66245104
4-[(3-cyano-3-methylbutyl)-ethylamino]oxolane-3-carboxylic acid
CID 66245119
4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 106889571
4-[ethyl-[(4-methylsulfanylphenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66245299
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]acetic acid
CID 43442635
4-[ethyl-[(2-propylpyrazol-3-yl)methyl]amino]oxolane-3-carboxylic acid
CID 114558024
methyl 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-cyclopentylamino]acetate
CID 80711845

Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]oxolane-3-carboxylic acid (CID 66247880) is 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]oxolane-3-carboxylic acid is CCN(Cc1nc(C(C)(C)C)no1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]oxolane-3-carboxylic acid?
The InChIKey is DGRPKARSQUIALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-5-17(10-8-20-7-9(10)12(18)19)6-11-15-13(16-21-11)14(2,3)4/h9-10H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]oxolane-3-carboxylic acid?
4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]oxolane-3-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66247880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).