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

C14H15ClN4O5 — CID 119909036

IUPAC1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN1Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C14H14N4O5.ClH/c19-14(20)11-2-1-7-17(11)8-12-15-13(16-23-12)9-3-5-10(6-4-9)18(21)22;/h3-6,11H,1-2,7-8H2,(H,19,20);1H
InChIKeyWCBSGNJQMPBXEO-UHFFFAOYSA-N
MW354.75 g/mol
LogP2.12
Rot. Bonds5

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

1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119909036) has the molecular formula C14H15ClN4O5 and a molecular weight of 354.75 g/mol. Its IUPAC name is 1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119909036
Molecular FormulaC14H15ClN4O5
Molecular Weight354.75 g/mol
Exact Mass354.07
IUPAC Name1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN1Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C14H14N4O5.ClH/c19-14(20)11-2-1-7-17(11)8-12-15-13(16-23-12)9-3-5-10(6-4-9)18(21)22;/h3-6,11H,1-2,7-8H2,(H,19,20);1H
InChIKeyWCBSGNJQMPBXEO-UHFFFAOYSA-N
XLogP2.12
TPSA122.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 43442013
5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 87012419
1-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]propan-1-ol
CID 111332122
(2R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119913908
(2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 124688617
1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908770
1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909011
4-[4-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide
CID 86969607
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119908671
N-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide
CID 87015287
(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 94333083
(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 163320874

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119909036) is 1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCCN1Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of 1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is WCBSGNJQMPBXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5.ClH/c19-14(20)11-2-1-7-17(11)8-12-15-13(16-23-12)9-3-5-10(6-4-9)18(21)22;/h3-6,11H,1-2,7-8H2,(H,19,20);1H.
What are the key properties of 1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 354.75 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119909036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).