2-cyclopropyl-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid

C13H13FN2O5 — CID 103296985

IUPAC2-cyclopropyl-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NC(C(=O)O)C2CC2)c1F
InChIInChI=1S/C13H13FN2O5/c1-6-4-8(16(20)21)5-9(10(6)14)12(17)15-11(13(18)19)7-2-3-7/h4-5,7,11H,2-3H2,1H3,(H,15,17)(H,18,19)
InChIKeyLTPJCJYFVGTIGW-UHFFFAOYSA-N
MW296.25 g/mol
LogP1.64
Rot. Bonds5

About 2-cyclopropyl-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid

2-cyclopropyl-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid (PubChem CID 103296985) has the molecular formula C13H13FN2O5 and a molecular weight of 296.25 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid
PubChem CID103296985
Molecular FormulaC13H13FN2O5
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name2-cyclopropyl-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NC(C(=O)O)C2CC2)c1F
InChIInChI=1S/C13H13FN2O5/c1-6-4-8(16(20)21)5-9(10(6)14)12(17)15-11(13(18)19)7-2-3-7/h4-5,7,11H,2-3H2,1H3,(H,15,17)(H,18,19)
InChIKeyLTPJCJYFVGTIGW-UHFFFAOYSA-N
XLogP1.64
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 51.64
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

(2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 103296976
2-cyclopropyl-2-[(2-fluoro-5-nitrobenzoyl)amino]acetic acid
CID 62694999
N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297364
N-(1-cyclopropylbutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297389
2-fluoro-3-methyl-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 103297619
2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide
CID 103297678
2-fluoro-3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 103297145
2-fluoro-3-methyl-N-(4-methylcyclohexyl)-5-nitrobenzamide
CID 103297073
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
2-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-3-methyl-5-nitrobenzamide
CID 106182714
N-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297737

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid (CID 103296985) is 2-cyclopropyl-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid is Cc1cc([N+](=O)[O-])cc(C(=O)NC(C(=O)O)C2CC2)c1F.
What is the InChIKey of 2-cyclopropyl-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid?
The InChIKey is LTPJCJYFVGTIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O5/c1-6-4-8(16(20)21)5-9(10(6)14)12(17)15-11(13(18)19)7-2-3-7/h4-5,7,11H,2-3H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-cyclopropyl-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid?
2-cyclopropyl-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid has a molecular weight of 296.25 g/mol, XLogP of 1.64, 5 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-methyl-5-nitrobenzoyl)amino]acetic acid is sourced from PubChem (CID 103296985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).