3-[[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]amino]methyl]benzoic acid

C17H21N3O3 — CID 122032495

IUPAC3-[[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]amino]methyl]benzoic acid
SMILESCC(C)C(NCc1cccc(C(=O)O)c1)c1nc(C2CC2)no1
InChIInChI=1S/C17H21N3O3/c1-10(2)14(16-19-15(20-23-16)12-6-7-12)18-9-11-4-3-5-13(8-11)17(21)22/h3-5,8,10,12,14,18H,6-7,9H2,1-2H3,(H,21,22)
InChIKeyPPWQEPJMSFFTEY-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.13
Rot. Bonds7

About 3-[[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]amino]methyl]benzoic acid

3-[[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]amino]methyl]benzoic acid (PubChem CID 122032495) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]amino]methyl]benzoic acid
PubChem CID122032495
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name3-[[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]amino]methyl]benzoic acid
SMILESCC(C)C(NCc1cccc(C(=O)O)c1)c1nc(C2CC2)no1
InChIInChI=1S/C17H21N3O3/c1-10(2)14(16-19-15(20-23-16)12-6-7-12)18-9-11-4-3-5-13(8-11)17(21)22/h3-5,8,10,12,14,18H,6-7,9H2,1-2H3,(H,21,22)
InChIKeyPPWQEPJMSFFTEY-UHFFFAOYSA-N
XLogP3.13
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine
CID 97335822
3-amino-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-3-phenylpropanamide
CID 119951202
3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 103256513
5-[1-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]furan-3-carboxylic acid
CID 126778226
N-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 95232256
(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N,2-dimethylpropan-1-amine
CID 59361300
3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
CID 103258914
3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid
CID 106350971
trans-(1S,2S)-2-[[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125132128
3-[[(2R,3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylmorpholin-4-yl]methyl]benzoic acid
CID 122034104
4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(2-propan-2-yloxy-4-pyridinyl)methyl]benzamide
CID 126769441
3-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]benzoic acid
CID 103254218

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]amino]methyl]benzoic acid (CID 122032495) is 3-[[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]amino]methyl]benzoic acid is CC(C)C(NCc1cccc(C(=O)O)c1)c1nc(C2CC2)no1.
What is the InChIKey of 3-[[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]amino]methyl]benzoic acid?
The InChIKey is PPWQEPJMSFFTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-10(2)14(16-19-15(20-23-16)12-6-7-12)18-9-11-4-3-5-13(8-11)17(21)22/h3-5,8,10,12,14,18H,6-7,9H2,1-2H3,(H,21,22).
What are the key properties of 3-[[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]amino]methyl]benzoic acid?
3-[[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]amino]methyl]benzoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122032495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).