2,3-dihydroxypropyl 5-amino-2-fluorobenzoate

C10H12FNO4 — CID 82850980

IUPAC2,3-dihydroxypropyl 5-amino-2-fluorobenzoate
SMILESNc1ccc(F)c(C(=O)OCC(O)CO)c1
InChIInChI=1S/C10H12FNO4/c11-9-2-1-6(12)3-8(9)10(15)16-5-7(14)4-13/h1-3,7,13-14H,4-5,12H2
InChIKeyKSWWCVJVEIVVIY-UHFFFAOYSA-N
MW229.21 g/mol
LogP-0.08
Rot. Bonds4

About 2,3-dihydroxypropyl 5-amino-2-fluorobenzoate

2,3-dihydroxypropyl 5-amino-2-fluorobenzoate (PubChem CID 82850980) has the molecular formula C10H12FNO4 and a molecular weight of 229.21 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 5-amino-2-fluorobenzoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 5-amino-2-fluorobenzoate
PubChem CID82850980
Molecular FormulaC10H12FNO4
Molecular Weight229.21 g/mol
Exact Mass229.08
IUPAC Name2,3-dihydroxypropyl 5-amino-2-fluorobenzoate
SMILESNc1ccc(F)c(C(=O)OCC(O)CO)c1
InChIInChI=1S/C10H12FNO4/c11-9-2-1-6(12)3-8(9)10(15)16-5-7(14)4-13/h1-3,7,13-14H,4-5,12H2
InChIKeyKSWWCVJVEIVVIY-UHFFFAOYSA-N
XLogP-0.08
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl 5-amino-2-bromobenzoate
CID 82850096
2-fluoroethyl 5-amino-2-fluorobenzoate
CID 80694649
2-(5-amino-2-fluorobenzoyl)oxyacetic acid
CID 61314863
[2-(methylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
CID 60729893
5-hydroxypentyl 5-amino-2-fluorobenzoate
CID 62227358
(2-methoxy-2-oxoethyl) 5-amino-2-fluorobenzoate
CID 61317152
2-(dimethylamino)ethyl 5-amino-2-fluorobenzoate
CID 61314304
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate
CID 101131908
[2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
CID 61317153
2-(5-amino-2-fluorobenzoyl)oxybutanoic acid
CID 64662604
3-(dimethylamino)propyl 5-amino-2-fluorobenzoate
CID 114526431
5-amino-2-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide
CID 54994795

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 5-amino-2-fluorobenzoate?
The IUPAC name of 2,3-dihydroxypropyl 5-amino-2-fluorobenzoate (CID 82850980) is 2,3-dihydroxypropyl 5-amino-2-fluorobenzoate.
What is the SMILES notation for 2,3-dihydroxypropyl 5-amino-2-fluorobenzoate?
The canonical SMILES for 2,3-dihydroxypropyl 5-amino-2-fluorobenzoate is Nc1ccc(F)c(C(=O)OCC(O)CO)c1.
What is the InChIKey of 2,3-dihydroxypropyl 5-amino-2-fluorobenzoate?
The InChIKey is KSWWCVJVEIVVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO4/c11-9-2-1-6(12)3-8(9)10(15)16-5-7(14)4-13/h1-3,7,13-14H,4-5,12H2.
What are the key properties of 2,3-dihydroxypropyl 5-amino-2-fluorobenzoate?
2,3-dihydroxypropyl 5-amino-2-fluorobenzoate has a molecular weight of 229.21 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 5-amino-2-fluorobenzoate is sourced from PubChem (CID 82850980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).