(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluoro-2-nitrophenyl)butanamide

C15H16FN3O4 — CID 95977922

IUPAC(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluoro-2-nitrophenyl)butanamide
SMILESCC[C@H](C(=O)Nc1ccc(F)cc1[N+](=O)[O-])c1c(C)noc1C
InChIInChI=1S/C15H16FN3O4/c1-4-11(14-8(2)18-23-9(14)3)15(20)17-12-6-5-10(16)7-13(12)19(21)22/h5-7,11H,4H2,1-3H3,(H,17,20)/t11-/m0/s1
InChIKeyNCDSWDMQDJBNAK-NSHDSACASA-N
MW321.31 g/mol
LogP3.47
Rot. Bonds5

About (2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluoro-2-nitrophenyl)butanamide

(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluoro-2-nitrophenyl)butanamide (PubChem CID 95977922) has the molecular formula C15H16FN3O4 and a molecular weight of 321.31 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluoro-2-nitrophenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluoro-2-nitrophenyl)butanamide
PubChem CID95977922
Molecular FormulaC15H16FN3O4
Molecular Weight321.31 g/mol
Exact Mass321.11
IUPAC Name(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluoro-2-nitrophenyl)butanamide
SMILESCC[C@H](C(=O)Nc1ccc(F)cc1[N+](=O)[O-])c1c(C)noc1C
InChIInChI=1S/C15H16FN3O4/c1-4-11(14-8(2)18-23-9(14)3)15(20)17-12-6-5-10(16)7-13(12)19(21)22/h5-7,11H,4H2,1-3H3,(H,17,20)/t11-/m0/s1
InChIKeyNCDSWDMQDJBNAK-NSHDSACASA-N
XLogP3.47
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
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

(2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide
CID 61179992
(2R)-N-(4-fluoro-2-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95598671
N-(4-fluoro-2-nitrophenyl)-2-(methylamino)propanamide
CID 55097088
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide
CID 107143998
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide
CID 61179807
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-methyl-1,2-oxazol-3-yl)butanamide
CID 132970595
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
CID 61179993
2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
CID 76887834
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid
CID 64896853
4-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitroaniline
CID 133355616
4-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide
CID 81075417

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluoro-2-nitrophenyl)butanamide?
The IUPAC name of (2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluoro-2-nitrophenyl)butanamide (CID 95977922) is (2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluoro-2-nitrophenyl)butanamide.
What is the SMILES notation for (2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluoro-2-nitrophenyl)butanamide?
The canonical SMILES for (2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluoro-2-nitrophenyl)butanamide is CC[C@H](C(=O)Nc1ccc(F)cc1[N+](=O)[O-])c1c(C)noc1C.
What is the InChIKey of (2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluoro-2-nitrophenyl)butanamide?
The InChIKey is NCDSWDMQDJBNAK-NSHDSACASA-N. The full InChI is InChI=1S/C15H16FN3O4/c1-4-11(14-8(2)18-23-9(14)3)15(20)17-12-6-5-10(16)7-13(12)19(21)22/h5-7,11H,4H2,1-3H3,(H,17,20)/t11-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluoro-2-nitrophenyl)butanamide?
(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluoro-2-nitrophenyl)butanamide has a molecular weight of 321.31 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluoro-2-nitrophenyl)butanamide is sourced from PubChem (CID 95977922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).