methyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate

C13H15FN2O5 — CID 61062540

IUPACmethyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)c1ccc([N+](=O)[O-])cc1F)C(C)C
InChIInChI=1S/C13H15FN2O5/c1-8(2)15(7-12(17)21-3)13(18)10-5-4-9(16(19)20)6-11(10)14/h4-6,8H,7H2,1-3H3
InChIKeyHHJMZCDFAJNCJR-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.76
Rot. Bonds5

About methyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate

methyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate (PubChem CID 61062540) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is methyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate
PubChem CID61062540
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Namemethyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)c1ccc([N+](=O)[O-])cc1F)C(C)C
InChIInChI=1S/C13H15FN2O5/c1-8(2)15(7-12(17)21-3)13(18)10-5-4-9(16(19)20)6-11(10)14/h4-6,8H,7H2,1-3H3
InChIKeyHHJMZCDFAJNCJR-UHFFFAOYSA-N
XLogP1.76
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate 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

2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 60832066
methyl 2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate
CID 62680391
2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 104783267
methyl 2-[(2-fluoro-5-nitrobenzoyl)-methylamino]acetate
CID 43377543
2-fluoro-N-(2-methylpropyl)-5-nitro-N-propan-2-ylbenzamide
CID 61052359
methyl 2-[(5-fluoro-2-methylbenzoyl)-propan-2-ylamino]acetate
CID 60779527
methyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate
CID 61050888
2-fluoro-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-4-nitrobenzamide
CID 115772675
methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141
methyl 2-(4-nitro-N-propan-2-ylanilino)acetate
CID 62006673
methyl 2-[(3-fluoro-4-methylbenzoyl)-propan-2-ylamino]acetate
CID 54942287
N-cyclopentyl-N-ethyl-2-fluoro-4-nitrobenzamide
CID 87024573

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate (CID 61062540) is methyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate is COC(=O)CN(C(=O)c1ccc([N+](=O)[O-])cc1F)C(C)C.
What is the InChIKey of methyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate?
The InChIKey is HHJMZCDFAJNCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-8(2)15(7-12(17)21-3)13(18)10-5-4-9(16(19)20)6-11(10)14/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate?
methyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate has a molecular weight of 298.27 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 61062540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).