methyl (2R)-2-(2-fluoro-5-methylanilino)-4-methylpentanoate

C14H20FNO2 — CID 174547224

IUPACmethyl (2R)-2-(2-fluoro-5-methylanilino)-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)Nc1cc(C)ccc1F
InChIInChI=1S/C14H20FNO2/c1-9(2)7-13(14(17)18-4)16-12-8-10(3)5-6-11(12)15/h5-6,8-9,13,16H,7H2,1-4H3/t13-/m1/s1
InChIKeyCNKXSOGHTQAVLX-CYBMUJFWSA-N
MW253.32 g/mol
LogP3.13
Rot. Bonds5

About methyl (2R)-2-(2-fluoro-5-methylanilino)-4-methylpentanoate

methyl (2R)-2-(2-fluoro-5-methylanilino)-4-methylpentanoate (PubChem CID 174547224) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl (2R)-2-(2-fluoro-5-methylanilino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(2-fluoro-5-methylanilino)-4-methylpentanoate
PubChem CID174547224
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Namemethyl (2R)-2-(2-fluoro-5-methylanilino)-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)Nc1cc(C)ccc1F
InChIInChI=1S/C14H20FNO2/c1-9(2)7-13(14(17)18-4)16-12-8-10(3)5-6-11(12)15/h5-6,8-9,13,16H,7H2,1-4H3/t13-/m1/s1
InChIKeyCNKXSOGHTQAVLX-CYBMUJFWSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(2-fluoro-5-methylanilino)-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-(2-fluoro-5-methylanilino)-4-methylpentanoate (CID 174547224) is methyl (2R)-2-(2-fluoro-5-methylanilino)-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-(2-fluoro-5-methylanilino)-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-(2-fluoro-5-methylanilino)-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)Nc1cc(C)ccc1F.
What is the InChIKey of methyl (2R)-2-(2-fluoro-5-methylanilino)-4-methylpentanoate?
The InChIKey is CNKXSOGHTQAVLX-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-9(2)7-13(14(17)18-4)16-12-8-10(3)5-6-11(12)15/h5-6,8-9,13,16H,7H2,1-4H3/t13-/m1/s1.
What are the key properties of methyl (2R)-2-(2-fluoro-5-methylanilino)-4-methylpentanoate?
methyl (2R)-2-(2-fluoro-5-methylanilino)-4-methylpentanoate has a molecular weight of 253.32 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(2-fluoro-5-methylanilino)-4-methylpentanoate is sourced from PubChem (CID 174547224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).