4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid

C12H17N3O4 — CID 66236406

IUPAC4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(Cc1nc(C2CC2)no1)C1COCC1C(=O)O
InChIInChI=1S/C12H17N3O4/c1-15(9-6-18-5-8(9)12(16)17)4-10-13-11(14-19-10)7-2-3-7/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyJBUUBDICNZSBLB-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.48
Rot. Bonds5

About 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid

4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 66236406) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid
PubChem CID66236406
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(Cc1nc(C2CC2)no1)C1COCC1C(=O)O
InChIInChI=1S/C12H17N3O4/c1-15(9-6-18-5-8(9)12(16)17)4-10-13-11(14-19-10)7-2-3-7/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyJBUUBDICNZSBLB-UHFFFAOYSA-N
XLogP0.48
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236625
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236018
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66235796
(3R)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 36722761
4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 66247880
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-phenylmethanamine
CID 25453292
5-[[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]methyl]-2-hydroxybenzoic acid
CID 56703224
4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237650
4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66238008
4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237808
4-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 79595785
4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid
CID 66267848

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid (CID 66236406) is 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid is CN(Cc1nc(C2CC2)no1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is JBUUBDICNZSBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-15(9-6-18-5-8(9)12(16)17)4-10-13-11(14-19-10)7-2-3-7/h7-9H,2-6H2,1H3,(H,16,17).
What are the key properties of 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid?
4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66236406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).