(4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate

C16H16FNO3 — CID 114348602

IUPAC(4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate
SMILESCOc1c(N)cccc1C(=O)OCc1ccc(F)cc1C
InChIInChI=1S/C16H16FNO3/c1-10-8-12(17)7-6-11(10)9-21-16(19)13-4-3-5-14(18)15(13)20-2/h3-8H,9,18H2,1-2H3
InChIKeyNOWCGXFTBRSELU-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.08
Rot. Bonds4

About (4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate

(4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate (PubChem CID 114348602) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is (4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate.

Molecular Properties

Compound Name(4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate
PubChem CID114348602
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name(4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate
SMILESCOc1c(N)cccc1C(=O)OCc1ccc(F)cc1C
InChIInChI=1S/C16H16FNO3/c1-10-8-12(17)7-6-11(10)9-21-16(19)13-4-3-5-14(18)15(13)20-2/h3-8H,9,18H2,1-2H3
InChIKeyNOWCGXFTBRSELU-UHFFFAOYSA-N
XLogP3.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-fluoro-2-methylphenyl)methyl 2-amino-6-chlorobenzoate
CID 114348586
(4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706195
(4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 114348605
benzyl 3-amino-2-methoxybenzoate;hydrochloride
CID 67245943
(5-fluoro-2-methylphenyl)methyl 2-amino-3-methylbenzoate
CID 105374623
(2-bromo-4-fluorophenyl)methyl 2-aminobenzoate
CID 60730709
2-amino-6-[(4-fluoro-2-methylphenyl)methoxy]benzoic acid
CID 107341632
(2-fluoro-3-methoxyphenyl)methyl 3-amino-2-methylbenzoate
CID 104794373
[2-(4-fluoro-2-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 46924880
(2-chloro-4-fluorophenyl)methyl 2-amino-6-methoxybenzoate
CID 81395079
ethyl 3-amino-2-(2,4-difluorophenoxy)benzoate
CID 115935561
ethyl 3-amino-2-(4-fluorophenoxy)benzoate
CID 115935610

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate?
The IUPAC name of (4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate (CID 114348602) is (4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate.
What is the SMILES notation for (4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate?
The canonical SMILES for (4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate is COc1c(N)cccc1C(=O)OCc1ccc(F)cc1C.
What is the InChIKey of (4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate?
The InChIKey is NOWCGXFTBRSELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-10-8-12(17)7-6-11(10)9-21-16(19)13-4-3-5-14(18)15(13)20-2/h3-8H,9,18H2,1-2H3.
What are the key properties of (4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate?
(4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate has a molecular weight of 289.31 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate is sourced from PubChem (CID 114348602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).