2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid

C13H17FN2O4 — CID 79268382

IUPAC2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4/c1-13(2,3)15(8-12(17)18)7-9-6-10(14)4-5-11(9)16(19)20/h4-6H,7-8H2,1-3H3,(H,17,18)
InChIKeyQMMCAPTYXXQWHQ-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.42
Rot. Bonds5

About 2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid

2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid (PubChem CID 79268382) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid
PubChem CID79268382
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4/c1-13(2,3)15(8-12(17)18)7-9-6-10(14)4-5-11(9)16(19)20/h4-6H,7-8H2,1-3H3,(H,17,18)
InChIKeyQMMCAPTYXXQWHQ-UHFFFAOYSA-N
XLogP2.42
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
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-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid
CID 62739898
2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride
CID 119912726
2-[(5-fluoro-2-nitrophenyl)methyl-(2,2,2-trifluoroacetyl)amino]acetate
CID 21285539
2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 68639140
2-[ethyl-(4-fluoro-2-nitrophenyl)sulfonylamino]acetic acid
CID 61012263
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid
CID 55067678
3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580503
4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236601
N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 81493923
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
CID 62011525

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid (CID 79268382) is 2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid is CC(C)(C)N(CC(=O)O)Cc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid?
The InChIKey is QMMCAPTYXXQWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-13(2,3)15(8-12(17)18)7-9-6-10(14)4-5-11(9)16(19)20/h4-6H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid?
2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid has a molecular weight of 284.29 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 79268382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).