tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate

C13H17ClFNO2 — CID 114012328

IUPACtert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(N)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H17ClFNO2/c1-13(2,3)18-12(17)11(16)7-8-4-5-9(14)10(15)6-8/h4-6,11H,7,16H2,1-3H3
InChIKeyYYTFCMLXQGREEX-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate

tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate (PubChem CID 114012328) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.74 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
PubChem CID114012328
Molecular FormulaC13H17ClFNO2
Molecular Weight273.74 g/mol
Exact Mass273.09
IUPAC Nametert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(N)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H17ClFNO2/c1-13(2,3)18-12(17)11(16)7-8-4-5-9(14)10(15)6-8/h4-6,11H,7,16H2,1-3H3
InChIKeyYYTFCMLXQGREEX-UHFFFAOYSA-N
XLogP2.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
CID 83226012
methyl (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 67966222
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68770438
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
(2R)-2-amino-1-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 59670759
(2S)-4-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174579780
tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate
CID 167733258
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
(2R)-3-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67340403
1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one
CID 59670696

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate?
The IUPAC name of tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate (CID 114012328) is tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate?
The canonical SMILES for tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate is CC(C)(C)OC(=O)C(N)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate?
The InChIKey is YYTFCMLXQGREEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-13(2,3)18-12(17)11(16)7-8-4-5-9(14)10(15)6-8/h4-6,11H,7,16H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate?
tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate has a molecular weight of 273.74 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate is sourced from PubChem (CID 114012328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).