2-amino-4-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid

C12H15FN2O4 — CID 81219671

IUPAC2-amino-4-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid
SMILESNc1cc(F)c(N2CCOC(CO)C2)cc1C(=O)O
InChIInChI=1S/C12H15FN2O4/c13-9-4-10(14)8(12(17)18)3-11(9)15-1-2-19-7(5-15)6-16/h3-4,7,16H,1-2,5-6,14H2,(H,17,18)
InChIKeyXRYJQLJTUXCDAV-UHFFFAOYSA-N
MW270.26 g/mol
LogP0.30
Rot. Bonds3

About 2-amino-4-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid

2-amino-4-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid (PubChem CID 81219671) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid
PubChem CID81219671
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name2-amino-4-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid
SMILESNc1cc(F)c(N2CCOC(CO)C2)cc1C(=O)O
InChIInChI=1S/C12H15FN2O4/c13-9-4-10(14)8(12(17)18)3-11(9)15-1-2-19-7(5-15)6-16/h3-4,7,16H,1-2,5-6,14H2,(H,17,18)
InChIKeyXRYJQLJTUXCDAV-UHFFFAOYSA-N
XLogP0.30
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 50.30
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-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid
CID 104500811
[(2S)-4-(3-amino-4-fluorophenyl)morpholin-2-yl]methanol
CID 162439692
[(2R)-4-(3-amino-4-fluorophenyl)morpholin-2-yl]methanol
CID 166940465
3-fluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzenesulfonamide
CID 81219360
2-[2-(hydroxymethyl)morpholin-4-yl]-5-sulfamoylbenzoic acid
CID 81195386
1-[5-fluoro-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]phenyl]ethanone
CID 175171832
2-amino-4-fluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]benzamide
CID 112627711
2-amino-5-(3-ethyl-4-methylpiperazin-1-yl)-4-fluorobenzoic acid
CID 63604256
2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid
CID 103537163
[4-(4-amino-2-methylphenyl)morpholin-2-yl]methanol
CID 81205635
4-amino-3-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 104712170
2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid
CID 59743247

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid?
The IUPAC name of 2-amino-4-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid (CID 81219671) is 2-amino-4-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid.
What is the SMILES notation for 2-amino-4-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid?
The canonical SMILES for 2-amino-4-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid is Nc1cc(F)c(N2CCOC(CO)C2)cc1C(=O)O.
What is the InChIKey of 2-amino-4-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid?
The InChIKey is XRYJQLJTUXCDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c13-9-4-10(14)8(12(17)18)3-11(9)15-1-2-19-7(5-15)6-16/h3-4,7,16H,1-2,5-6,14H2,(H,17,18).
What are the key properties of 2-amino-4-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid?
2-amino-4-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid has a molecular weight of 270.26 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid is sourced from PubChem (CID 81219671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).