ethyl (3S)-3-amino-3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]propanoate

C15H19BrF3NO2 — CID 118242138

IUPACethyl (3S)-3-amino-3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(Br)cc(C(C)(C)C(F)(F)F)c1
InChIInChI=1S/C15H19BrF3NO2/c1-4-22-13(21)8-12(20)9-5-10(7-11(16)6-9)14(2,3)15(17,18)19/h5-7,12H,4,8,20H2,1-3H3/t12-/m0/s1
InChIKeyPXAYXDRXMTUZOF-LBPRGKRZSA-N
MW382.22 g/mol
LogP4.24
Rot. Bonds5

About ethyl (3S)-3-amino-3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]propanoate

ethyl (3S)-3-amino-3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]propanoate (PubChem CID 118242138) has the molecular formula C15H19BrF3NO2 and a molecular weight of 382.22 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]propanoate
PubChem CID118242138
Molecular FormulaC15H19BrF3NO2
Molecular Weight382.22 g/mol
Exact Mass381.06
IUPAC Nameethyl (3S)-3-amino-3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(Br)cc(C(C)(C)C(F)(F)F)c1
InChIInChI=1S/C15H19BrF3NO2/c1-4-22-13(21)8-12(20)9-5-10(7-11(16)6-9)14(2,3)15(17,18)19/h5-7,12H,4,8,20H2,1-3H3/t12-/m0/s1
InChIKeyPXAYXDRXMTUZOF-LBPRGKRZSA-N
XLogP4.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (3S)-3-amino-3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]propanoate with MolForge

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Related Compounds

ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 130177157
methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242048
ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate
CID 171200015
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate
CID 78974740
ethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride
CID 171219544
methyl (3S)-3-amino-3-(3,5-dibromophenyl)propanoate;hydrochloride
CID 171244280
ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
CID 78924028
ethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride
CID 140633514
ethyl 3-amino-3-[3-(2-hydroxypropyl)-5-(trifluoromethyl)phenyl]propanoate
CID 90023853
ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride
CID 171226304
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride
CID 171221735

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]propanoate (CID 118242138) is ethyl (3S)-3-amino-3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]propanoate is CCOC(=O)C[C@H](N)c1cc(Br)cc(C(C)(C)C(F)(F)F)c1.
What is the InChIKey of ethyl (3S)-3-amino-3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]propanoate?
The InChIKey is PXAYXDRXMTUZOF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19BrF3NO2/c1-4-22-13(21)8-12(20)9-5-10(7-11(16)6-9)14(2,3)15(17,18)19/h5-7,12H,4,8,20H2,1-3H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]propanoate?
ethyl (3S)-3-amino-3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]propanoate has a molecular weight of 382.22 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]propanoate is sourced from PubChem (CID 118242138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).