[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone

C18H21N5O4 — CID 120861642

IUPAC[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCCC2c2nc(C3(N)CCC3)no2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O4/c1-11-10-12(5-6-13(11)23(25)26)16(24)22-9-2-4-14(22)15-20-17(21-27-15)18(19)7-3-8-18/h5-6,10,14H,2-4,7-9,19H2,1H3
InChIKeyNTJRYZMAFYAEAF-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.60
Rot. Bonds4

About [2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone

[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone (PubChem CID 120861642) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is [2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
PubChem CID120861642
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCCC2c2nc(C3(N)CCC3)no2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O4/c1-11-10-12(5-6-13(11)23(25)26)16(24)22-9-2-4-14(22)15-20-17(21-27-15)18(19)7-3-8-18/h5-6,10,14H,2-4,7-9,19H2,1H3
InChIKeyNTJRYZMAFYAEAF-UHFFFAOYSA-N
XLogP2.60
TPSA128.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.60
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

(4-methyl-3-nitrophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564135
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 90564523
(4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7297384
[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone;hydrochloride
CID 120863563
(4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7295782
1-[5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861773
1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 120863736
1-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one
CID 120856196
(3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 125127342
1-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone;hydrochloride
CID 120856245
[2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639277
[3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 120856946

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of [2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone (CID 120861642) is [2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for [2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for [2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)N2CCCC2c2nc(C3(N)CCC3)no2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is NTJRYZMAFYAEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-11-10-12(5-6-13(11)23(25)26)16(24)22-9-2-4-14(22)15-20-17(21-27-15)18(19)7-3-8-18/h5-6,10,14H,2-4,7-9,19H2,1H3.
What are the key properties of [2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 371.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 120861642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).