1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone

C16H17N3O4 — CID 51076923

IUPAC1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCC2c2cc(C)on2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O4/c1-10-8-13(17-23-10)14-4-3-7-18(14)15-6-5-12(11(2)20)9-16(15)19(21)22/h5-6,8-9,14H,3-4,7H2,1-2H3
InChIKeyLXJOSIUBBWVEDX-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.44
Rot. Bonds4

About 1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone

1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone (PubChem CID 51076923) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
PubChem CID51076923
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCC2c2cc(C)on2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O4/c1-10-8-13(17-23-10)14-4-3-7-18(14)15-6-5-12(11(2)20)9-16(15)19(21)22/h5-6,8-9,14H,3-4,7H2,1-2H3
InChIKeyLXJOSIUBBWVEDX-UHFFFAOYSA-N
XLogP3.44
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 125141045
1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
CID 47417225
1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 133377343
4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione
CID 66063313
1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 133336744
1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 97186322
5-methyl-3-[1-[(2-nitrophenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 42948127
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045
(5-methyl-1,2-oxazol-3-yl)methyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7593740
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone
CID 47299190

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone (CID 51076923) is 1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N2CCCC2c2cc(C)on2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone?
The InChIKey is LXJOSIUBBWVEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10-8-13(17-23-10)14-4-3-7-18(14)15-6-5-12(11(2)20)9-16(15)19(21)22/h5-6,8-9,14H,3-4,7H2,1-2H3.
What are the key properties of 1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone?
1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone has a molecular weight of 315.33 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone is sourced from PubChem (CID 51076923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).