methyl (3S)-3-anilino-3-(3-fluorophenyl)-2,2-dimethylpropanoate

C18H20FNO2 — CID 102255571

IUPACmethyl (3S)-3-anilino-3-(3-fluorophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](Nc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C18H20FNO2/c1-18(2,17(21)22-3)16(13-8-7-9-14(19)12-13)20-15-10-5-4-6-11-15/h4-12,16,20H,1-3H3/t16-/m0/s1
InChIKeyOHMRUEYATBICJY-INIZCTEOSA-N
MW301.36 g/mol
LogP4.18
Rot. Bonds5

About methyl (3S)-3-anilino-3-(3-fluorophenyl)-2,2-dimethylpropanoate

methyl (3S)-3-anilino-3-(3-fluorophenyl)-2,2-dimethylpropanoate (PubChem CID 102255571) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl (3S)-3-anilino-3-(3-fluorophenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-anilino-3-(3-fluorophenyl)-2,2-dimethylpropanoate
PubChem CID102255571
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Namemethyl (3S)-3-anilino-3-(3-fluorophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](Nc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C18H20FNO2/c1-18(2,17(21)22-3)16(13-8-7-9-14(19)12-13)20-15-10-5-4-6-11-15/h4-12,16,20H,1-3H3/t16-/m0/s1
InChIKeyOHMRUEYATBICJY-INIZCTEOSA-N
XLogP4.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-anilino-3-(3-fluorophenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-anilino-3-(3-fluorophenyl)-2,2-dimethylpropanoate (CID 102255571) is methyl (3S)-3-anilino-3-(3-fluorophenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-anilino-3-(3-fluorophenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-anilino-3-(3-fluorophenyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@@H](Nc1ccccc1)c1cccc(F)c1.
What is the InChIKey of methyl (3S)-3-anilino-3-(3-fluorophenyl)-2,2-dimethylpropanoate?
The InChIKey is OHMRUEYATBICJY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-18(2,17(21)22-3)16(13-8-7-9-14(19)12-13)20-15-10-5-4-6-11-15/h4-12,16,20H,1-3H3/t16-/m0/s1.
What are the key properties of methyl (3S)-3-anilino-3-(3-fluorophenyl)-2,2-dimethylpropanoate?
methyl (3S)-3-anilino-3-(3-fluorophenyl)-2,2-dimethylpropanoate has a molecular weight of 301.36 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-anilino-3-(3-fluorophenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 102255571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).