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

C18H20FNO2 — CID 102255570

IUPACmethyl (3S)-3-anilino-3-(2-fluorophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](Nc1ccccc1)c1ccccc1F
InChIInChI=1S/C18H20FNO2/c1-18(2,17(21)22-3)16(14-11-7-8-12-15(14)19)20-13-9-5-4-6-10-13/h4-12,16,20H,1-3H3/t16-/m1/s1
InChIKeyUWFNPQPGXBMCKB-MRXNPFEDSA-N
MW301.36 g/mol
LogP4.18
Rot. Bonds5

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

methyl (3S)-3-anilino-3-(2-fluorophenyl)-2,2-dimethylpropanoate (PubChem CID 102255570) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl (3S)-3-anilino-3-(2-fluorophenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-anilino-3-(2-fluorophenyl)-2,2-dimethylpropanoate
PubChem CID102255570
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Namemethyl (3S)-3-anilino-3-(2-fluorophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](Nc1ccccc1)c1ccccc1F
InChIInChI=1S/C18H20FNO2/c1-18(2,17(21)22-3)16(14-11-7-8-12-15(14)19)20-13-9-5-4-6-10-13/h4-12,16,20H,1-3H3/t16-/m1/s1
InChIKeyUWFNPQPGXBMCKB-MRXNPFEDSA-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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Related Compounds

methyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate
CID 102255580
carbon monoxide;chromium;ethyl 3-anilino-3-(2-methoxyphenyl)-2,2-dimethylpropanoate
CID 11762347
methyl 3-(4-chloroanilino)-2,2-dimethyl-3-pyridin-2-ylpropanoate
CID 10903248
3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid
CID 59455612
2-anilino-2-(2-fluorophenyl)acetyl chloride
CID 142788298
methyl 3-anilino-2,2-dimethyl-5-phenylpentanoate
CID 100984797
methyl 3-anilino-2,2-dimethyloctanoate
CID 11357898
methyl (3S)-3-amino-3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoate
CID 171241005
4-(2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid
CID 116953572
methyl (3R)-3-amino-3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoate
CID 171247724
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
1-(2-fluorophenyl)-2-methoxy-N,2-dimethylpropan-1-amine
CID 79197204

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-anilino-3-(2-fluorophenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-anilino-3-(2-fluorophenyl)-2,2-dimethylpropanoate (CID 102255570) is methyl (3S)-3-anilino-3-(2-fluorophenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-anilino-3-(2-fluorophenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-anilino-3-(2-fluorophenyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@H](Nc1ccccc1)c1ccccc1F.
What is the InChIKey of methyl (3S)-3-anilino-3-(2-fluorophenyl)-2,2-dimethylpropanoate?
The InChIKey is UWFNPQPGXBMCKB-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-18(2,17(21)22-3)16(14-11-7-8-12-15(14)19)20-13-9-5-4-6-10-13/h4-12,16,20H,1-3H3/t16-/m1/s1.
What are the key properties of methyl (3S)-3-anilino-3-(2-fluorophenyl)-2,2-dimethylpropanoate?
methyl (3S)-3-anilino-3-(2-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-(2-fluorophenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 102255570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).