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

C14H14ClN3O3 — CID 63030665

IUPAC1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C14H14ClN3O3/c15-11-3-1-9(2-4-11)13-16-12(21-17-13)8-18-6-5-10(7-18)14(19)20/h1-4,10H,5-8H2,(H,19,20)
InChIKeyLCVXCOJNBHVEEB-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.30
Rot. Bonds4

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

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 63030665) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID63030665
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C14H14ClN3O3/c15-11-3-1-9(2-4-11)13-16-12(21-17-13)8-18-6-5-10(7-18)14(19)20/h1-4,10H,5-8H2,(H,19,20)
InChIKeyLCVXCOJNBHVEEB-UHFFFAOYSA-N
XLogP2.30
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904970
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 119904127
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 43933224
[(3S)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 41305841
1-[(3R)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-phenylpropan-1-one
CID 25448073
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-cycloheptylpiperidine-4-carboxamide
CID 38157346
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpiperidin-4-amine;hydrochloride
CID 119924881
[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 43933262
4-[5-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 56755495
1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904082
N-(4-bromophenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38157029
1-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 63030493

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 63030665) is 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)C1.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LCVXCOJNBHVEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c15-11-3-1-9(2-4-11)13-16-12(21-17-13)8-18-6-5-10(7-18)14(19)20/h1-4,10H,5-8H2,(H,19,20).
What are the key properties of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 307.74 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63030665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).