(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide

C12H16FN3O3 — CID 61179993

IUPAC(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-12(2,3)10(14)11(17)15-8-5-4-7(13)6-9(8)16(18)19/h4-6,10H,14H2,1-3H3,(H,15,17)/t10-/m1/s1
InChIKeyYVZBSSTVIXXBGC-SNVBAGLBSA-N
MW269.28 g/mol
LogP2.05
Rot. Bonds3

About (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide

(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide (PubChem CID 61179993) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
PubChem CID61179993
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-12(2,3)10(14)11(17)15-8-5-4-7(13)6-9(8)16(18)19/h4-6,10H,14H2,1-3H3,(H,15,17)/t10-/m1/s1
InChIKeyYVZBSSTVIXXBGC-SNVBAGLBSA-N
XLogP2.05
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
CID 76887834
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide
CID 61179807
(2R)-2-amino-N-(4-methoxy-2-nitrophenyl)-3,3-dimethylbutanamide
CID 103928804
(2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide
CID 61178965
(2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide
CID 61179992
N-(4-fluoro-2-nitrophenyl)-2-(methylamino)propanamide
CID 55097088
3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid
CID 64896853
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide
CID 107143998
(4-fluoro-2-nitrophenyl)urea
CID 69476086
(2S)-2-amino-N-(2-fluoro-5-nitrophenyl)-3,3-dimethylbutanamide
CID 61155225
3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide
CID 63679959
(2R)-2-amino-N-(2-hydroxy-4-nitrophenyl)-3,3-dimethylbutanamide
CID 107744218

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide (CID 61179993) is (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide is CC(C)(C)[C@H](N)C(=O)Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide?
The InChIKey is YVZBSSTVIXXBGC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-12(2,3)10(14)11(17)15-8-5-4-7(13)6-9(8)16(18)19/h4-6,10H,14H2,1-3H3,(H,15,17)/t10-/m1/s1.
What are the key properties of (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide?
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide has a molecular weight of 269.28 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 61179993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).