1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride

C16H20ClN3O3 — CID 119909685

IUPAC1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCc1ccccc1Cc1noc(CN2CCCC2C(=O)O)n1.Cl
InChIInChI=1S/C16H19N3O3.ClH/c1-11-5-2-3-6-12(11)9-14-17-15(22-18-14)10-19-8-4-7-13(19)16(20)21;/h2-3,5-6,13H,4,7-10H2,1H3,(H,20,21);1H
InChIKeyVKSVVGNZDGIFTB-UHFFFAOYSA-N
MW337.81 g/mol
LogP2.44
Rot. Bonds5

About 1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride

1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119909685) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is 1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119909685
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Name1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCc1ccccc1Cc1noc(CN2CCCC2C(=O)O)n1.Cl
InChIInChI=1S/C16H19N3O3.ClH/c1-11-5-2-3-6-12(11)9-14-17-15(22-18-14)10-19-8-4-7-13(19)16(20)21;/h2-3,5-6,13H,4,7-10H2,1H3,(H,20,21);1H
InChIKeyVKSVVGNZDGIFTB-UHFFFAOYSA-N
XLogP2.44
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

[1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]methanol
CID 111858339
1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909094
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 60501362
(2R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119913908
1-cyclopropyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 55202009
1-[1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]ethanol
CID 110020364
1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 61495787
1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344884
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 43442013
1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908770
(2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 124688617
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-phenylpyrrolidine-2-carboxamide
CID 42891680

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119909685) is 1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cc1ccccc1Cc1noc(CN2CCCC2C(=O)O)n1.Cl.
What is the InChIKey of 1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is VKSVVGNZDGIFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3.ClH/c1-11-5-2-3-6-12(11)9-14-17-15(22-18-14)10-19-8-4-7-13(19)16(20)21;/h2-3,5-6,13H,4,7-10H2,1H3,(H,20,21);1H.
What are the key properties of 1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 337.81 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119909685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).