5-methyl-3-[1-[(2-nitrophenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole

C15H17N3O3 — CID 42948127

IUPAC5-methyl-3-[1-[(2-nitrophenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESCc1cc(C2CCCN2Cc2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C15H17N3O3/c1-11-9-13(16-21-11)15-7-4-8-17(15)10-12-5-2-3-6-14(12)18(19)20/h2-3,5-6,9,15H,4,7-8,10H2,1H3
InChIKeyXCPCXVDTWPNTBJ-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.23
Rot. Bonds4

About 5-methyl-3-[1-[(2-nitrophenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole

5-methyl-3-[1-[(2-nitrophenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole (PubChem CID 42948127) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-methyl-3-[1-[(2-nitrophenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[1-[(2-nitrophenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
PubChem CID42948127
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name5-methyl-3-[1-[(2-nitrophenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESCc1cc(C2CCCN2Cc2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C15H17N3O3/c1-11-9-13(16-21-11)15-7-4-8-17(15)10-12-5-2-3-6-14(12)18(19)20/h2-3,5-6,9,15H,4,7-8,10H2,1H3
InChIKeyXCPCXVDTWPNTBJ-UHFFFAOYSA-N
XLogP3.23
TPSA72.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]phenol
CID 92732581
3-[(2S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole
CID 92732249
3-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyridin-2-amine
CID 99932525
2-ethoxy-6-[[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]phenol
CID 50809609
1,5-dimethyl-4-[[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]-2-phenylpyrazol-3-one
CID 74243894
(1R)-2-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-1-phenylethanol
CID 94000959
14-methyl-6-[(2-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867883
(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 163320874
(2S)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910425
3-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole
CID 92732537
methyl 4-[[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]benzoate
CID 50809341
1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 51076923

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[1-[(2-nitrophenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[1-[(2-nitrophenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole (CID 42948127) is 5-methyl-3-[1-[(2-nitrophenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[1-[(2-nitrophenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[1-[(2-nitrophenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole is Cc1cc(C2CCCN2Cc2ccccc2[N+](=O)[O-])no1.
What is the InChIKey of 5-methyl-3-[1-[(2-nitrophenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The InChIKey is XCPCXVDTWPNTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-11-9-13(16-21-11)15-7-4-8-17(15)10-12-5-2-3-6-14(12)18(19)20/h2-3,5-6,9,15H,4,7-8,10H2,1H3.
What are the key properties of 5-methyl-3-[1-[(2-nitrophenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
5-methyl-3-[1-[(2-nitrophenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole has a molecular weight of 287.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[1-[(2-nitrophenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole is sourced from PubChem (CID 42948127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).