tert-butyl (2R)-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate

C19H22FNO3 — CID 102495994

IUPACtert-butyl (2R)-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate
SMILESCOc1ccc(N[C@@H](C(=O)OC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H22FNO3/c1-19(2,3)24-18(22)17(13-5-7-14(20)8-6-13)21-15-9-11-16(23-4)12-10-15/h5-12,17,21H,1-4H3/t17-/m1/s1
InChIKeyJENPFHIWLZZVAU-QGZVFWFLSA-N
MW331.39 g/mol
LogP4.33
Rot. Bonds5

About tert-butyl (2R)-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate

tert-butyl (2R)-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate (PubChem CID 102495994) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is tert-butyl (2R)-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate
PubChem CID102495994
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Nametert-butyl (2R)-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate
SMILESCOc1ccc(N[C@@H](C(=O)OC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H22FNO3/c1-19(2,3)24-18(22)17(13-5-7-14(20)8-6-13)21-15-9-11-16(23-4)12-10-15/h5-12,17,21H,1-4H3/t17-/m1/s1
InChIKeyJENPFHIWLZZVAU-QGZVFWFLSA-N
XLogP4.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate
CID 24814480
2-(4-fluorophenyl)-2-(4-methoxyanilino)acetic acid
CID 60991336
methyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 60991897
methyl 2-(4-fluoroanilino)-2-(4-methylphenyl)acetate
CID 60991414
methyl 2-(4-ethylphenyl)-2-(4-fluoroanilino)acetate
CID 60991285
2-(4-fluorophenyl)-2-(4-methoxyanilino)-1-naphthalen-1-ylethanone
CID 175404541
tert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate
CID 15380986
N-benzyl-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetamide
CID 102492656
ethyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 102078700
tert-butyl (2R)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840712
tert-butyl (2S)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840713
2-(3-chloro-4-fluorophenyl)-2-(4-methoxyanilino)acetamide
CID 81146886

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate?
The IUPAC name of tert-butyl (2R)-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate (CID 102495994) is tert-butyl (2R)-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate.
What is the SMILES notation for tert-butyl (2R)-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate?
The canonical SMILES for tert-butyl (2R)-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate is COc1ccc(N[C@@H](C(=O)OC(C)(C)C)c2ccc(F)cc2)cc1.
What is the InChIKey of tert-butyl (2R)-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate?
The InChIKey is JENPFHIWLZZVAU-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22FNO3/c1-19(2,3)24-18(22)17(13-5-7-14(20)8-6-13)21-15-9-11-16(23-4)12-10-15/h5-12,17,21H,1-4H3/t17-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate?
tert-butyl (2R)-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate has a molecular weight of 331.39 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate is sourced from PubChem (CID 102495994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).