tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate

C13H17BrFNO2 — CID 68770438

IUPACtert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H17BrFNO2/c1-13(2,3)18-12(17)11(16)7-8-4-5-10(15)9(14)6-8/h4-6,11H,7,16H2,1-3H3/t11-/m0/s1
InChIKeyYUCWLYIQKTVLNB-NSHDSACASA-N
MW318.19 g/mol
LogP2.80
Rot. Bonds3

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

tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate (PubChem CID 68770438) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
PubChem CID68770438
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Nametert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H17BrFNO2/c1-13(2,3)18-12(17)11(16)7-8-4-5-10(15)9(14)6-8/h4-6,11H,7,16H2,1-3H3/t11-/m0/s1
InChIKeyYUCWLYIQKTVLNB-NSHDSACASA-N
XLogP2.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 114012328
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride
CID 53360787
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
CID 83226012
(2S)-3-amino-4-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 56923733
tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 58545613
tert-butyl (2R)-2-amino-3-[4-(fluoromethoxy)phenyl]propanoate
CID 71164693
1-(3-bromo-4-fluorophenyl)-4-methoxy-4-methylpentan-2-ol
CID 103027437
tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate
CID 78994243
tert-butyl 2-amino-3-(3-fluorosulfonyl-4-methoxyphenyl)propanoate
CID 167725207

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate (CID 68770438) is tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate is CC(C)(C)OC(=O)[C@@H](N)Cc1ccc(F)c(Br)c1.
What is the InChIKey of tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate?
The InChIKey is YUCWLYIQKTVLNB-NSHDSACASA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-13(2,3)18-12(17)11(16)7-8-4-5-10(15)9(14)6-8/h4-6,11H,7,16H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate?
tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate has a molecular weight of 318.19 g/mol, XLogP of 2.80, 3 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-3-(3-bromo-4-fluorophenyl)propanoate is sourced from PubChem (CID 68770438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).