methyl (2S)-2-amino-2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]acetate

C13H14FN3O2 — CID 102970522

IUPACmethyl (2S)-2-amino-2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]acetate
SMILESCOC(=O)[C@@H](N)c1ncc(-c2ccc(F)c(C)c2)[nH]1
InChIInChI=1S/C13H14FN3O2/c1-7-5-8(3-4-9(7)14)10-6-16-12(17-10)11(15)13(18)19-2/h3-6,11H,15H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyVYPRDBQTKOYRLE-NSHDSACASA-N
MW263.27 g/mol
LogP1.70
Rot. Bonds3

About methyl (2S)-2-amino-2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]acetate

methyl (2S)-2-amino-2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]acetate (PubChem CID 102970522) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]acetate
PubChem CID102970522
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Namemethyl (2S)-2-amino-2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]acetate
SMILESCOC(=O)[C@@H](N)c1ncc(-c2ccc(F)c(C)c2)[nH]1
InChIInChI=1S/C13H14FN3O2/c1-7-5-8(3-4-9(7)14)10-6-16-12(17-10)11(15)13(18)19-2/h3-6,11H,15H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyVYPRDBQTKOYRLE-NSHDSACASA-N
XLogP1.70
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]-2-(methylamino)acetic acid
CID 116883404
2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]butanoic acid
CID 116882769
2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]butan-1-ol
CID 116882853
1-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]ethanone
CID 116880620
5-(4-fluoro-3-methylphenyl)-1H-imidazole-2-carboxylic acid
CID 82079702
2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]-2-methylpropanoic acid
CID 116878701
2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]-N-methylethanamine
CID 82290112
1-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-3-methoxypropan-1-amine
CID 62476987
3-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]propan-1-ol
CID 116878411
2-amino-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]acetic acid
CID 116881507
methyl (2S)-2-amino-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]acetate
CID 102970456
2-fluoro-5-(2-propan-2-yl-1H-imidazol-5-yl)phenol
CID 115031921

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]acetate?
The IUPAC name of methyl (2S)-2-amino-2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]acetate (CID 102970522) is methyl (2S)-2-amino-2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]acetate.
What is the SMILES notation for methyl (2S)-2-amino-2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]acetate?
The canonical SMILES for methyl (2S)-2-amino-2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]acetate is COC(=O)[C@@H](N)c1ncc(-c2ccc(F)c(C)c2)[nH]1.
What is the InChIKey of methyl (2S)-2-amino-2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]acetate?
The InChIKey is VYPRDBQTKOYRLE-NSHDSACASA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-7-5-8(3-4-9(7)14)10-6-16-12(17-10)11(15)13(18)19-2/h3-6,11H,15H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]acetate?
methyl (2S)-2-amino-2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]acetate has a molecular weight of 263.27 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]acetate is sourced from PubChem (CID 102970522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).