[3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate

C13H17FN2O3 — CID 103298057

IUPAC[3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCCC(=O)N(C)C)c1F
InChIInChI=1S/C13H17FN2O3/c1-8-6-9(15)7-10(12(8)14)13(18)19-5-4-11(17)16(2)3/h6-7H,4-5,15H2,1-3H3
InChIKeyFUXWXRNFHGUTOU-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.35
Rot. Bonds4

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

[3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate (PubChem CID 103298057) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is [3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Name[3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate
PubChem CID103298057
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name[3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCCC(=O)N(C)C)c1F
InChIInChI=1S/C13H17FN2O3/c1-8-6-9(15)7-10(12(8)14)13(18)19-5-4-11(17)16(2)3/h6-7H,4-5,15H2,1-3H3
InChIKeyFUXWXRNFHGUTOU-UHFFFAOYSA-N
XLogP1.35
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.35
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-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297819
6-hydroxyhexyl 5-amino-2-fluoro-3-methylbenzoate
CID 107706269
[4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103297993
3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297902
[3-(dimethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate
CID 61316196
2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297942
(3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297871
(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297925
2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297955
benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807
5-amino-2-fluoro-N-methoxy-N,3-dimethylbenzamide
CID 103295990
(2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297939

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate?
The IUPAC name of [3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate (CID 103298057) is [3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate.
What is the SMILES notation for [3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate?
The canonical SMILES for [3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate is Cc1cc(N)cc(C(=O)OCCC(=O)N(C)C)c1F.
What is the InChIKey of [3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate?
The InChIKey is FUXWXRNFHGUTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-8-6-9(15)7-10(12(8)14)13(18)19-5-4-11(17)16(2)3/h6-7H,4-5,15H2,1-3H3.
What are the key properties of [3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate?
[3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate has a molecular weight of 268.29 g/mol, XLogP of 1.35, 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] 5-amino-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 103298057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).