methyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate

C13H15FN2O5 — CID 61050888

IUPACmethyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H15FN2O5/c1-3-6-15(8-12(17)21-2)13(18)10-7-9(16(19)20)4-5-11(10)14/h4-5,7H,3,6,8H2,1-2H3
InChIKeyABKLKIQHROKVNX-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.76
Rot. Bonds6

About methyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate

methyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate (PubChem CID 61050888) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is methyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate
PubChem CID61050888
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Namemethyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H15FN2O5/c1-3-6-15(8-12(17)21-2)13(18)10-7-9(16(19)20)4-5-11(10)14/h4-5,7H,3,6,8H2,1-2H3
InChIKeyABKLKIQHROKVNX-UHFFFAOYSA-N
XLogP1.76
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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-5-nitrobenzoyl)-propylamino]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

methyl 2-[(2-fluoro-5-nitrobenzoyl)-methylamino]acetate
CID 43377543
methyl 2-[(5-hydroxy-2-nitrobenzoyl)-propylamino]acetate
CID 102741632
methyl 2-[(2-amino-5-chlorobenzoyl)-propylamino]acetate
CID 61109430
2-fluoro-N-methyl-5-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 61041053
2-iodo-5-nitro-N,N-dipropylbenzamide
CID 43317576
3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 60989798
2-(dimethylamino)-5-nitro-N,N-dipropylbenzamide
CID 78798198
methyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate
CID 61062540
2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide
CID 78970643
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate
CID 61409834
methyl 2-(4-nitro-N-propylanilino)acetate
CID 62005200

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate?
The IUPAC name of methyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate (CID 61050888) is methyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate.
What is the SMILES notation for methyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate?
The canonical SMILES for methyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate is CCCN(CC(=O)OC)C(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of methyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate?
The InChIKey is ABKLKIQHROKVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-3-6-15(8-12(17)21-2)13(18)10-7-9(16(19)20)4-5-11(10)14/h4-5,7H,3,6,8H2,1-2H3.
What are the key properties of methyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate?
methyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate has a molecular weight of 298.27 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate is sourced from PubChem (CID 61050888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).