[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-amino-4-fluorobenzoate

C15H21FN2O3 — CID 115577455

IUPAC[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-amino-4-fluorobenzoate
SMILESCCCC(C)NC(=O)C(C)OC(=O)c1ccc(F)cc1N
InChIInChI=1S/C15H21FN2O3/c1-4-5-9(2)18-14(19)10(3)21-15(20)12-7-6-11(16)8-13(12)17/h6-10H,4-5,17H2,1-3H3,(H,18,19)
InChIKeyQHFBKBJKGHKBJD-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.26
Rot. Bonds6

About [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-amino-4-fluorobenzoate

[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-amino-4-fluorobenzoate (PubChem CID 115577455) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-amino-4-fluorobenzoate
PubChem CID115577455
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-amino-4-fluorobenzoate
SMILESCCCC(C)NC(=O)C(C)OC(=O)c1ccc(F)cc1N
InChIInChI=1S/C15H21FN2O3/c1-4-5-9(2)18-14(19)10(3)21-15(20)12-7-6-11(16)8-13(12)17/h6-10H,4-5,17H2,1-3H3,(H,18,19)
InChIKeyQHFBKBJKGHKBJD-UHFFFAOYSA-N
XLogP2.26
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.26
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

[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 43051035
[1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 60718359
4-fluoro-2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid
CID 107014203
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 41095814
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate
CID 78997020
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate
CID 60720895
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 17392567
2-(2-bromo-4-fluorophenoxy)-N-pentan-2-ylpropanamide
CID 43112360
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 17392333
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7864474
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-(2-aminophenyl)acetate
CID 61320700
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 8602840

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-amino-4-fluorobenzoate?
The IUPAC name of [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-amino-4-fluorobenzoate (CID 115577455) is [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-amino-4-fluorobenzoate.
What is the SMILES notation for [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-amino-4-fluorobenzoate?
The canonical SMILES for [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-amino-4-fluorobenzoate is CCCC(C)NC(=O)C(C)OC(=O)c1ccc(F)cc1N.
What is the InChIKey of [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-amino-4-fluorobenzoate?
The InChIKey is QHFBKBJKGHKBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-4-5-9(2)18-14(19)10(3)21-15(20)12-7-6-11(16)8-13(12)17/h6-10H,4-5,17H2,1-3H3,(H,18,19).
What are the key properties of [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-amino-4-fluorobenzoate?
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-amino-4-fluorobenzoate has a molecular weight of 296.34 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-amino-4-fluorobenzoate is sourced from PubChem (CID 115577455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).