2-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid

C12H13FN2O4 — CID 107350116

IUPAC2-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
SMILESO=C(O)C(NCc1cccc([N+](=O)[O-])c1F)C1CC1
InChIInChI=1S/C12H13FN2O4/c13-10-8(2-1-3-9(10)15(18)19)6-14-11(12(16)17)7-4-5-7/h1-3,7,11,14H,4-6H2,(H,16,17)
InChIKeyIBQKVHCLQQZSMJ-UHFFFAOYSA-N
MW268.24 g/mol
LogP1.69
Rot. Bonds6

About 2-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid

2-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid (PubChem CID 107350116) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
PubChem CID107350116
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name2-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
SMILESO=C(O)C(NCc1cccc([N+](=O)[O-])c1F)C1CC1
InChIInChI=1S/C12H13FN2O4/c13-10-8(2-1-3-9(10)15(18)19)6-14-11(12(16)17)7-4-5-7/h1-3,7,11,14H,4-6H2,(H,16,17)
InChIKeyIBQKVHCLQQZSMJ-UHFFFAOYSA-N
XLogP1.69
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 51.69
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'}

Analyze 2-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-cyclopentyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349341
2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid
CID 79580843
2-[(2-fluoro-3-nitrophenyl)methylamino]propan-1-ol
CID 107348946
methyl 2-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methylamino]acetate
CID 103096992
2-[(2-fluoro-3-nitrophenyl)methylamino]-N-(2-methylpropyl)propanamide
CID 107349412
2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
CID 107350087
N-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetamide
CID 107348962
(2R)-2-amino-3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 103852447
1-(3-chloro-3-cyclopropylpropyl)-2-fluoro-3-nitrobenzene
CID 107350564
2-cyclopropyl-2-[(4-fluoro-2-methylphenyl)methylamino]acetic acid
CID 65059821
1-cyclopropyl-3-(2-fluoro-3-nitrophenyl)-N-methylpropan-1-amine
CID 107350060
3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160682

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid (CID 107350116) is 2-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid is O=C(O)C(NCc1cccc([N+](=O)[O-])c1F)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid?
The InChIKey is IBQKVHCLQQZSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4/c13-10-8(2-1-3-9(10)15(18)19)6-14-11(12(16)17)7-4-5-7/h1-3,7,11,14H,4-6H2,(H,16,17).
What are the key properties of 2-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid?
2-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid has a molecular weight of 268.24 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid is sourced from PubChem (CID 107350116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).