[3-(dimethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate

C12H15FN2O3 — CID 61316196

IUPAC[3-(dimethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate
SMILESCN(C)C(=O)CCOC(=O)c1cc(F)ccc1N
InChIInChI=1S/C12H15FN2O3/c1-15(2)11(16)5-6-18-12(17)9-7-8(13)3-4-10(9)14/h3-4,7H,5-6,14H2,1-2H3
InChIKeyWNFWIGHEDZOYLA-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.04
Rot. Bonds4

About [3-(dimethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate

[3-(dimethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate (PubChem CID 61316196) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is [3-(dimethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate.

Molecular Properties

Compound Name[3-(dimethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate
PubChem CID61316196
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name[3-(dimethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate
SMILESCN(C)C(=O)CCOC(=O)c1cc(F)ccc1N
InChIInChI=1S/C12H15FN2O3/c1-15(2)11(16)5-6-18-12(17)9-7-8(13)3-4-10(9)14/h3-4,7H,5-6,14H2,1-2H3
InChIKeyWNFWIGHEDZOYLA-UHFFFAOYSA-N
XLogP1.04
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-fluoroethyl 2-amino-5-fluorobenzoate
CID 79078827
[3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate
CID 62325208
[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate
CID 62626625
hexyl 2-amino-5-fluorobenzoate
CID 63447240
2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate
CID 106728776
[3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103298057
2-amino-5-fluoro-N,N-dimethylbenzamide;hydrochloride
CID 75414598
(2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate
CID 114249945
3-(2-amino-5-fluorophenyl)sulfanyl-N,N-dimethylpropanamide
CID 79147838
2-[(2-amino-5-fluorophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43443776
[2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate
CID 60768625
2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate
CID 61493741

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate?
The IUPAC name of [3-(dimethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate (CID 61316196) is [3-(dimethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate.
What is the SMILES notation for [3-(dimethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate?
The canonical SMILES for [3-(dimethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate is CN(C)C(=O)CCOC(=O)c1cc(F)ccc1N.
What is the InChIKey of [3-(dimethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate?
The InChIKey is WNFWIGHEDZOYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-15(2)11(16)5-6-18-12(17)9-7-8(13)3-4-10(9)14/h3-4,7H,5-6,14H2,1-2H3.
What are the key properties of [3-(dimethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate?
[3-(dimethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate has a molecular weight of 254.26 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate is sourced from PubChem (CID 61316196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).