[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate

C13H17FN2O3 — CID 62626625

IUPAC[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate
SMILESCC(C)NC(=O)CCOC(=O)c1cc(F)ccc1N
InChIInChI=1S/C13H17FN2O3/c1-8(2)16-12(17)5-6-19-13(18)10-7-9(14)3-4-11(10)15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,17)
InChIKeyJMXQBKUJNKDPFR-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.48
Rot. Bonds5

About [3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate

[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate (PubChem CID 62626625) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is [3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate.

Molecular Properties

Compound Name[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate
PubChem CID62626625
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate
SMILESCC(C)NC(=O)CCOC(=O)c1cc(F)ccc1N
InChIInChI=1S/C13H17FN2O3/c1-8(2)16-12(17)5-6-19-13(18)10-7-9(14)3-4-11(10)15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,17)
InChIKeyJMXQBKUJNKDPFR-UHFFFAOYSA-N
XLogP1.48
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate
CID 62325208
[3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate
CID 102706150
[3-(dimethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate
CID 61316196
2-fluoroethyl 2-amino-5-fluorobenzoate
CID 79078827
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-5-fluorobenzoate
CID 8987106
[3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate
CID 104784112
(2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate
CID 114249945
hexyl 2-amino-5-fluorobenzoate
CID 63447240
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837373
[3-oxo-3-(propan-2-ylamino)propyl] 3-amino-4-methylbenzoate
CID 62627716
[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate
CID 62625918
3-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-propan-2-ylpropanamide
CID 63368106

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate?
The IUPAC name of [3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate (CID 62626625) is [3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate.
What is the SMILES notation for [3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate?
The canonical SMILES for [3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate is CC(C)NC(=O)CCOC(=O)c1cc(F)ccc1N.
What is the InChIKey of [3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate?
The InChIKey is JMXQBKUJNKDPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-8(2)16-12(17)5-6-19-13(18)10-7-9(14)3-4-11(10)15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,17).
What are the key properties of [3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate?
[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate has a molecular weight of 268.29 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate is sourced from PubChem (CID 62626625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).