ethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate

C16H24FNO3 — CID 106676058

IUPACethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)(C)OC)Nc1cc(C)cc(F)c1
InChIInChI=1S/C16H24FNO3/c1-6-21-15(19)14(10-16(3,4)20-5)18-13-8-11(2)7-12(17)9-13/h7-9,14,18H,6,10H2,1-5H3
InChIKeyGQILZLCQJMRRIJ-UHFFFAOYSA-N
MW297.37 g/mol
LogP3.29
Rot. Bonds7

About ethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate

ethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate (PubChem CID 106676058) has the molecular formula C16H24FNO3 and a molecular weight of 297.37 g/mol. Its IUPAC name is ethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate
PubChem CID106676058
Molecular FormulaC16H24FNO3
Molecular Weight297.37 g/mol
Exact Mass297.17
IUPAC Nameethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)(C)OC)Nc1cc(C)cc(F)c1
InChIInChI=1S/C16H24FNO3/c1-6-21-15(19)14(10-16(3,4)20-5)18-13-8-11(2)7-12(17)9-13/h7-9,14,18H,6,10H2,1-5H3
InChIKeyGQILZLCQJMRRIJ-UHFFFAOYSA-N
XLogP3.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-fluoro-5-methylanilino)-4,4-dimethylpentanoate
CID 79049650
ethyl 4-methoxy-4-methyl-2-(3-methylanilino)pentanoate
CID 106675959
methyl 2-(3-fluoro-5-methylanilino)pentanoate
CID 79050514
ethyl 3-azido-2-(3-fluoro-5-methylanilino)propanoate
CID 79049579
ethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate
CID 106675965
ethyl 4-methoxy-4-methyl-2-(2-methylanilino)pentanoate
CID 106675948
ethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate
CID 79050057
methyl 3-ethyl-2-(3-fluoro-5-methylanilino)pentanoate
CID 79050437
tert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate
CID 102730795
tert-butyl 2-(3-fluoro-5-methylanilino)propanoate
CID 79054844
2-(3-fluoro-5-methylanilino)-N-propylpropanamide
CID 79055254
methyl 2-(3-fluoro-5-methylanilino)-2-propylpentanoate
CID 79049647

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate?
The IUPAC name of ethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate (CID 106676058) is ethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate.
What is the SMILES notation for ethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate?
The canonical SMILES for ethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate is CCOC(=O)C(CC(C)(C)OC)Nc1cc(C)cc(F)c1.
What is the InChIKey of ethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate?
The InChIKey is GQILZLCQJMRRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO3/c1-6-21-15(19)14(10-16(3,4)20-5)18-13-8-11(2)7-12(17)9-13/h7-9,14,18H,6,10H2,1-5H3.
What are the key properties of ethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate?
ethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate has a molecular weight of 297.37 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate is sourced from PubChem (CID 106676058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).