methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate

C14H20FNO2 — CID 81348035

IUPACmethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO2/c1-10(11-5-7-12(15)8-6-11)16-9-14(2,3)13(17)18-4/h5-8,10,16H,9H2,1-4H3/t10-/m1/s1
InChIKeyQGIJYZPSBHYERB-SNVBAGLBSA-N
MW253.32 g/mol
LogP2.68
Rot. Bonds5

About methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate

methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate (PubChem CID 81348035) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate
PubChem CID81348035
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Namemethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO2/c1-10(11-5-7-12(15)8-6-11)16-9-14(2,3)13(17)18-4/h5-8,10,16H,9H2,1-4H3/t10-/m1/s1
InChIKeyQGIJYZPSBHYERB-SNVBAGLBSA-N
XLogP2.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[1-(3,4-dimethoxyphenyl)ethylamino]-2,2-dimethylpropanoate
CID 79621340
2,2-dimethyl-3-[1-(4-methylphenyl)ethylamino]propanoic acid
CID 79624776
3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid
CID 79623366
N-[1-(4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79552508
methyl 2-hydroxy-3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 104644811
methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate
CID 104643578
1-[1-(4-fluorophenyl)ethylamino]-2-phenylpropan-2-ol
CID 62374837
ethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]propanoate
CID 81348224
4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbutan-2-ol
CID 81348060
3-[1-(4-fluorophenyl)ethylamino]propanoic acid
CID 43087255
methyl 2,2-dimethyl-3-(1-phenylpropylamino)propanoate
CID 79623966
3-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpropanamide
CID 81348452

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate (CID 81348035) is methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CN[C@H](C)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate?
The InChIKey is QGIJYZPSBHYERB-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-10(11-5-7-12(15)8-6-11)16-9-14(2,3)13(17)18-4/h5-8,10,16H,9H2,1-4H3/t10-/m1/s1.
What are the key properties of methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate?
methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate has a molecular weight of 253.32 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate is sourced from PubChem (CID 81348035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).