(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate

C17H16FNO4 — CID 18169718

IUPAC(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2cc(F)cc3c2OCOC3)c1N
InChIInChI=1S/C17H16FNO4/c1-10-3-2-4-14(15(10)19)17(20)22-8-12-6-13(18)5-11-7-21-9-23-16(11)12/h2-6H,7-9,19H2,1H3
InChIKeyKRWMWPMRYSLGEU-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.94
Rot. Bonds3

About (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate (PubChem CID 18169718) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate
PubChem CID18169718
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2cc(F)cc3c2OCOC3)c1N
InChIInChI=1S/C17H16FNO4/c1-10-3-2-4-14(15(10)19)17(20)22-8-12-6-13(18)5-11-7-21-9-23-16(11)12/h2-6H,7-9,19H2,1H3
InChIKeyKRWMWPMRYSLGEU-UHFFFAOYSA-N
XLogP2.94
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.94
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

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478446
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7416188
(5-fluoro-2-methylphenyl)methyl 2-amino-3-methylbenzoate
CID 105374623
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 9477832
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 18099883
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 27014585
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18100022
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate
CID 18100030
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate
CID 56808457
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 9477254
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate?
The IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate (CID 18169718) is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate.
What is the SMILES notation for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate?
The canonical SMILES for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate is Cc1cccc(C(=O)OCc2cc(F)cc3c2OCOC3)c1N.
What is the InChIKey of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate?
The InChIKey is KRWMWPMRYSLGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4/c1-10-3-2-4-14(15(10)19)17(20)22-8-12-6-13(18)5-11-7-21-9-23-16(11)12/h2-6H,7-9,19H2,1H3.
What are the key properties of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate?
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate has a molecular weight of 317.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate is sourced from PubChem (CID 18169718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).