2-[(2-fluoro-3-nitrophenyl)methylcarbamoylamino]-2-methylpropanoic acid

C12H14FN3O5 — CID 107348064

IUPAC2-[(2-fluoro-3-nitrophenyl)methylcarbamoylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)NCc1cccc([N+](=O)[O-])c1F)C(=O)O
InChIInChI=1S/C12H14FN3O5/c1-12(2,10(17)18)15-11(19)14-6-7-4-3-5-8(9(7)13)16(20)21/h3-5H,6H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyWPNVFTPPUYRHGS-UHFFFAOYSA-N
MW299.26 g/mol
LogP1.40
Rot. Bonds5

About 2-[(2-fluoro-3-nitrophenyl)methylcarbamoylamino]-2-methylpropanoic acid

2-[(2-fluoro-3-nitrophenyl)methylcarbamoylamino]-2-methylpropanoic acid (PubChem CID 107348064) has the molecular formula C12H14FN3O5 and a molecular weight of 299.26 g/mol. Its IUPAC name is 2-[(2-fluoro-3-nitrophenyl)methylcarbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-fluoro-3-nitrophenyl)methylcarbamoylamino]-2-methylpropanoic acid
PubChem CID107348064
Molecular FormulaC12H14FN3O5
Molecular Weight299.26 g/mol
Exact Mass299.09
IUPAC Name2-[(2-fluoro-3-nitrophenyl)methylcarbamoylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)NCc1cccc([N+](=O)[O-])c1F)C(=O)O
InChIInChI=1S/C12H14FN3O5/c1-12(2,10(17)18)15-11(19)14-6-7-4-3-5-8(9(7)13)16(20)21/h3-5H,6H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyWPNVFTPPUYRHGS-UHFFFAOYSA-N
XLogP1.40
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 51.40
H-Bond Donors ≤ 53
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

1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-ol
CID 107349234
2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
CID 107350087
3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 107349471
2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 114848462
4-[(2-fluoro-3-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 106146699
2-[(2-fluoro-3-nitrophenyl)methylamino]propan-1-ol
CID 107348946
2-[(2-fluoro-3-nitrophenyl)methylamino]-N-propylacetamide
CID 107348960
2-[(2-fluoro-3-nitrophenyl)methylamino]-N-(2-methylpropyl)propanamide
CID 107349412
2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 114328572
3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213
(2R)-2-amino-3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 103852447
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348870

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3-nitrophenyl)methylcarbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-fluoro-3-nitrophenyl)methylcarbamoylamino]-2-methylpropanoic acid (CID 107348064) is 2-[(2-fluoro-3-nitrophenyl)methylcarbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-fluoro-3-nitrophenyl)methylcarbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-fluoro-3-nitrophenyl)methylcarbamoylamino]-2-methylpropanoic acid is CC(C)(NC(=O)NCc1cccc([N+](=O)[O-])c1F)C(=O)O.
What is the InChIKey of 2-[(2-fluoro-3-nitrophenyl)methylcarbamoylamino]-2-methylpropanoic acid?
The InChIKey is WPNVFTPPUYRHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O5/c1-12(2,10(17)18)15-11(19)14-6-7-4-3-5-8(9(7)13)16(20)21/h3-5H,6H2,1-2H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(2-fluoro-3-nitrophenyl)methylcarbamoylamino]-2-methylpropanoic acid?
2-[(2-fluoro-3-nitrophenyl)methylcarbamoylamino]-2-methylpropanoic acid has a molecular weight of 299.26 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-3-nitrophenyl)methylcarbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 107348064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).