methyl 2-amino-4-fluoro-5-(oxan-4-ylmethoxy)benzoate

C14H18FNO4 — CID 62383203

IUPACmethyl 2-amino-4-fluoro-5-(oxan-4-ylmethoxy)benzoate
SMILESCOC(=O)c1cc(OCC2CCOCC2)c(F)cc1N
InChIInChI=1S/C14H18FNO4/c1-18-14(17)10-6-13(11(15)7-12(10)16)20-8-9-2-4-19-5-3-9/h6-7,9H,2-5,8,16H2,1H3
InChIKeyGSAXIIITZAQZGQ-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.00
Rot. Bonds4

About methyl 2-amino-4-fluoro-5-(oxan-4-ylmethoxy)benzoate

methyl 2-amino-4-fluoro-5-(oxan-4-ylmethoxy)benzoate (PubChem CID 62383203) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is methyl 2-amino-4-fluoro-5-(oxan-4-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-fluoro-5-(oxan-4-ylmethoxy)benzoate
PubChem CID62383203
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Namemethyl 2-amino-4-fluoro-5-(oxan-4-ylmethoxy)benzoate
SMILESCOC(=O)c1cc(OCC2CCOCC2)c(F)cc1N
InChIInChI=1S/C14H18FNO4/c1-18-14(17)10-6-13(11(15)7-12(10)16)20-8-9-2-4-19-5-3-9/h6-7,9H,2-5,8,16H2,1H3
InChIKeyGSAXIIITZAQZGQ-UHFFFAOYSA-N
XLogP2.00
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-(oxan-4-ylmethoxy)pyridine-4-carboxylate
CID 114195676
methyl 2-amino-3-(oxan-4-ylmethoxy)benzoate
CID 113333341
4-(difluoromethoxy)-5-fluoro-2-(oxan-4-ylmethoxy)aniline
CID 63594226
dimethyl 3-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634073
methyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate
CID 135352785
methyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate
CID 122623725
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
oxan-4-ylmethyl 4-amino-3-methoxybenzoate
CID 104783939
2-(cyclopropylmethoxy)-5-fluoro-4-methoxyaniline
CID 63599683
[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]methanol
CID 107690757
5-chloro-2-fluoro-N-methylsulfonyl-4-(oxan-4-ylmethoxy)benzamide
CID 171343351
1-[2-amino-5-(oxan-4-ylmethoxy)phenyl]ethanone
CID 104613309

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-fluoro-5-(oxan-4-ylmethoxy)benzoate?
The IUPAC name of methyl 2-amino-4-fluoro-5-(oxan-4-ylmethoxy)benzoate (CID 62383203) is methyl 2-amino-4-fluoro-5-(oxan-4-ylmethoxy)benzoate.
What is the SMILES notation for methyl 2-amino-4-fluoro-5-(oxan-4-ylmethoxy)benzoate?
The canonical SMILES for methyl 2-amino-4-fluoro-5-(oxan-4-ylmethoxy)benzoate is COC(=O)c1cc(OCC2CCOCC2)c(F)cc1N.
What is the InChIKey of methyl 2-amino-4-fluoro-5-(oxan-4-ylmethoxy)benzoate?
The InChIKey is GSAXIIITZAQZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-18-14(17)10-6-13(11(15)7-12(10)16)20-8-9-2-4-19-5-3-9/h6-7,9H,2-5,8,16H2,1H3.
What are the key properties of methyl 2-amino-4-fluoro-5-(oxan-4-ylmethoxy)benzoate?
methyl 2-amino-4-fluoro-5-(oxan-4-ylmethoxy)benzoate has a molecular weight of 283.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-fluoro-5-(oxan-4-ylmethoxy)benzoate is sourced from PubChem (CID 62383203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).