tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate

C12H16FNO2 — CID 151116250

IUPACtert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate
SMILESCC(C)(C)OC(=O)[C@@H](N)c1ccc(F)cc1
InChIInChI=1S/C12H16FNO2/c1-12(2,3)16-11(15)10(14)8-4-6-9(13)7-5-8/h4-7,10H,14H2,1-3H3/t10-/m0/s1
InChIKeyMRFBMIHHIQLHLO-JTQLQIEISA-N
MW225.26 g/mol
LogP2.17
Rot. Bonds2

About tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate

tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate (PubChem CID 151116250) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate
PubChem CID151116250
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Nametert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate
SMILESCC(C)(C)OC(=O)[C@@H](N)c1ccc(F)cc1
InChIInChI=1S/C12H16FNO2/c1-12(2,3)16-11(15)10(14)8-4-6-9(13)7-5-8/h4-7,10H,14H2,1-3H3/t10-/m0/s1
InChIKeyMRFBMIHHIQLHLO-JTQLQIEISA-N
XLogP2.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
CID 174697637
CID 174697637
tert-butyl (2R)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840712
tert-butyl (2S)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840713
azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate
CID 166772320
tert-butyl 2-[1-(4-fluorophenyl)ethylamino]propanoate
CID 64689516
tert-butyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 174495539
3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 118703205
tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
CID 66337972
2-amino-5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 68729485
tert-butyl 2-amino-2-[6-(aminomethyl)-3-pyridinyl]acetate
CID 67463487
tert-butyl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate
CID 133057244

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate?
The IUPAC name of tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate (CID 151116250) is tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate.
What is the SMILES notation for tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate?
The canonical SMILES for tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate is CC(C)(C)OC(=O)[C@@H](N)c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate?
The InChIKey is MRFBMIHHIQLHLO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16FNO2/c1-12(2,3)16-11(15)10(14)8-4-6-9(13)7-5-8/h4-7,10H,14H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate?
tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate has a molecular weight of 225.26 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate is sourced from PubChem (CID 151116250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).