methyl 2-(4-tert-butylanilino)-2-(5-fluoro-3-pyridinyl)acetate

C18H21FN2O2 — CID 166078225

IUPACmethyl 2-(4-tert-butylanilino)-2-(5-fluoro-3-pyridinyl)acetate
SMILESCOC(=O)C(Nc1ccc(C(C)(C)C)cc1)c1cncc(F)c1
InChIInChI=1S/C18H21FN2O2/c1-18(2,3)13-5-7-15(8-6-13)21-16(17(22)23-4)12-9-14(19)11-20-10-12/h5-11,16,21H,1-4H3
InChIKeyTYWTWUQGWYYPAJ-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.84
Rot. Bonds4

About methyl 2-(4-tert-butylanilino)-2-(5-fluoro-3-pyridinyl)acetate

methyl 2-(4-tert-butylanilino)-2-(5-fluoro-3-pyridinyl)acetate (PubChem CID 166078225) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 2-(4-tert-butylanilino)-2-(5-fluoro-3-pyridinyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butylanilino)-2-(5-fluoro-3-pyridinyl)acetate
PubChem CID166078225
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Namemethyl 2-(4-tert-butylanilino)-2-(5-fluoro-3-pyridinyl)acetate
SMILESCOC(=O)C(Nc1ccc(C(C)(C)C)cc1)c1cncc(F)c1
InChIInChI=1S/C18H21FN2O2/c1-18(2,3)13-5-7-15(8-6-13)21-16(17(22)23-4)12-9-14(19)11-20-10-12/h5-11,16,21H,1-4H3
InChIKeyTYWTWUQGWYYPAJ-UHFFFAOYSA-N
XLogP3.84
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[1-(5-fluoro-3-pyridinyl)ethyl]aniline
CID 103930885
methyl (2S)-2-(5-fluoro-3-pyridinyl)propanoate
CID 94425120
methyl 2-amino-2-(5-fluoro-3-pyridinyl)acetate
CID 131354218
methyl 2-(3-fluorophenyl)-2-(4-methylanilino)acetate
CID 60991774
methyl 2-(4-fluoroanilino)-2-(4-methylphenyl)acetate
CID 60991414
1-(4-tert-butylphenyl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
CID 115805098
methyl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate
CID 24814480
methyl 2-(4-ethylphenyl)-2-(4-fluoroanilino)acetate
CID 60991285
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-(5-fluoro-3-pyridinyl)acetamide
CID 156892550
methyl 2-(3-bromo-4-chlorophenyl)-2-(4-fluoroanilino)acetate
CID 83233258
2-(4-tert-butylanilino)-2-phenylacetic acid
CID 103232176
N-[1-(5-fluoro-3-pyridinyl)ethyl]-4-iodoaniline
CID 114080544

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butylanilino)-2-(5-fluoro-3-pyridinyl)acetate?
The IUPAC name of methyl 2-(4-tert-butylanilino)-2-(5-fluoro-3-pyridinyl)acetate (CID 166078225) is methyl 2-(4-tert-butylanilino)-2-(5-fluoro-3-pyridinyl)acetate.
What is the SMILES notation for methyl 2-(4-tert-butylanilino)-2-(5-fluoro-3-pyridinyl)acetate?
The canonical SMILES for methyl 2-(4-tert-butylanilino)-2-(5-fluoro-3-pyridinyl)acetate is COC(=O)C(Nc1ccc(C(C)(C)C)cc1)c1cncc(F)c1.
What is the InChIKey of methyl 2-(4-tert-butylanilino)-2-(5-fluoro-3-pyridinyl)acetate?
The InChIKey is TYWTWUQGWYYPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-18(2,3)13-5-7-15(8-6-13)21-16(17(22)23-4)12-9-14(19)11-20-10-12/h5-11,16,21H,1-4H3.
What are the key properties of methyl 2-(4-tert-butylanilino)-2-(5-fluoro-3-pyridinyl)acetate?
methyl 2-(4-tert-butylanilino)-2-(5-fluoro-3-pyridinyl)acetate has a molecular weight of 316.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butylanilino)-2-(5-fluoro-3-pyridinyl)acetate is sourced from PubChem (CID 166078225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).