3-[[(5-chloro-4-fluoro-2-hydroxyphenyl)methylamino]methyl]oxane-3-carboxylic acid

C14H17ClFNO4 — CID 167983419

IUPAC3-[[(5-chloro-4-fluoro-2-hydroxyphenyl)methylamino]methyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(CNCc2cc(Cl)c(F)cc2O)CCCOC1
InChIInChI=1S/C14H17ClFNO4/c15-10-4-9(12(18)5-11(10)16)6-17-7-14(13(19)20)2-1-3-21-8-14/h4-5,17-18H,1-3,6-8H2,(H,19,20)
InChIKeyDZBCGFKPXTZMED-UHFFFAOYSA-N
MW317.74 g/mol
LogP2.16
Rot. Bonds5

About 3-[[(5-chloro-4-fluoro-2-hydroxyphenyl)methylamino]methyl]oxane-3-carboxylic acid

3-[[(5-chloro-4-fluoro-2-hydroxyphenyl)methylamino]methyl]oxane-3-carboxylic acid (PubChem CID 167983419) has the molecular formula C14H17ClFNO4 and a molecular weight of 317.74 g/mol. Its IUPAC name is 3-[[(5-chloro-4-fluoro-2-hydroxyphenyl)methylamino]methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[(5-chloro-4-fluoro-2-hydroxyphenyl)methylamino]methyl]oxane-3-carboxylic acid
PubChem CID167983419
Molecular FormulaC14H17ClFNO4
Molecular Weight317.74 g/mol
Exact Mass317.08
IUPAC Name3-[[(5-chloro-4-fluoro-2-hydroxyphenyl)methylamino]methyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(CNCc2cc(Cl)c(F)cc2O)CCCOC1
InChIInChI=1S/C14H17ClFNO4/c15-10-4-9(12(18)5-11(10)16)6-17-7-14(13(19)20)2-1-3-21-8-14/h4-5,17-18H,1-3,6-8H2,(H,19,20)
InChIKeyDZBCGFKPXTZMED-UHFFFAOYSA-N
XLogP2.16
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-[[(5-chloro-4-fluoro-2-hydroxyphenyl)methylamino]methyl]oxane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid
CID 166247972
3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid
CID 166263819
3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid
CID 55149955
3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid
CID 55150319
3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 166263818
3-[(4,6-dichloro-3-pyridinyl)methyl]oxane-3-carboxylic acid
CID 114113234
3-[(dimethylamino)methyl]oxane-3-carboxylic acid
CID 63740353
3-[[(5-chloro-1-benzofuran-3-carbonyl)amino]methyl]oxane-3-carboxylic acid
CID 167793409
3-[[(2-chlorofuran-3-yl)sulfonylamino]methyl]oxane-3-carboxylic acid
CID 167809062
3-[(4-chloro-2-fluorophenyl)methyl]oxolane-3-carboxylic acid
CID 114851096
1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246521
3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid
CID 165478972

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-chloro-4-fluoro-2-hydroxyphenyl)methylamino]methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[[(5-chloro-4-fluoro-2-hydroxyphenyl)methylamino]methyl]oxane-3-carboxylic acid (CID 167983419) is 3-[[(5-chloro-4-fluoro-2-hydroxyphenyl)methylamino]methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[[(5-chloro-4-fluoro-2-hydroxyphenyl)methylamino]methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[[(5-chloro-4-fluoro-2-hydroxyphenyl)methylamino]methyl]oxane-3-carboxylic acid is O=C(O)C1(CNCc2cc(Cl)c(F)cc2O)CCCOC1.
What is the InChIKey of 3-[[(5-chloro-4-fluoro-2-hydroxyphenyl)methylamino]methyl]oxane-3-carboxylic acid?
The InChIKey is DZBCGFKPXTZMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO4/c15-10-4-9(12(18)5-11(10)16)6-17-7-14(13(19)20)2-1-3-21-8-14/h4-5,17-18H,1-3,6-8H2,(H,19,20).
What are the key properties of 3-[[(5-chloro-4-fluoro-2-hydroxyphenyl)methylamino]methyl]oxane-3-carboxylic acid?
3-[[(5-chloro-4-fluoro-2-hydroxyphenyl)methylamino]methyl]oxane-3-carboxylic acid has a molecular weight of 317.74 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-chloro-4-fluoro-2-hydroxyphenyl)methylamino]methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 167983419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).