ethyl (3S)-3-amino-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]propanoate

C18H24BF4NO4 — CID 156728204

IUPACethyl (3S)-3-amino-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)c1F
InChIInChI=1S/C18H24BF4NO4/c1-6-26-14(25)9-13(24)11-7-10(8-12(15(11)20)18(21,22)23)19-27-16(2,3)17(4,5)28-19/h7-8,13H,6,9,24H2,1-5H3/t13-/m0/s1
InChIKeyYHRDOIGNQDVPCK-ZDUSSCGKSA-N
MW405.20 g/mol
LogP3.10
Rot. Bonds5

About ethyl (3S)-3-amino-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]propanoate

ethyl (3S)-3-amino-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]propanoate (PubChem CID 156728204) has the molecular formula C18H24BF4NO4 and a molecular weight of 405.20 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]propanoate
PubChem CID156728204
Molecular FormulaC18H24BF4NO4
Molecular Weight405.20 g/mol
Exact Mass405.17
IUPAC Nameethyl (3S)-3-amino-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)c1F
InChIInChI=1S/C18H24BF4NO4/c1-6-26-14(25)9-13(24)11-7-10(8-12(15(11)20)18(21,22)23)19-27-16(2,3)17(4,5)28-19/h7-8,13H,6,9,24H2,1-5H3/t13-/m0/s1
InChIKeyYHRDOIGNQDVPCK-ZDUSSCGKSA-N
XLogP3.10
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
tert-butyl-[[(1S)-3-ethoxy-1-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxopropyl]amino]-oxidosulfanium
CID 175753337
ethyl (3S)-3-(tert-butylsulfinylmethylideneamino)-3-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 156728699
ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171228454
ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171208871
ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171209232
ethyl (3R)-3-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174014181
ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171208180
ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171227139
ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate
CID 171209430
ethyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816848
ethyl (3S)-3-amino-3-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propanoate
CID 171235799

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]propanoate (CID 156728204) is ethyl (3S)-3-amino-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C[C@H](N)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)c1F.
What is the InChIKey of ethyl (3S)-3-amino-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is YHRDOIGNQDVPCK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24BF4NO4/c1-6-26-14(25)9-13(24)11-7-10(8-12(15(11)20)18(21,22)23)19-27-16(2,3)17(4,5)28-19/h7-8,13H,6,9,24H2,1-5H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]propanoate?
ethyl (3S)-3-amino-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 405.20 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 156728204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).