5-O-tert-butyl 1-O-ethyl (3S)-3-(4-bromophenyl)-2,2-difluoro-4-methylidenepentanedioate

C18H21BrF2O4 — CID 162404647

IUPAC5-O-tert-butyl 1-O-ethyl (3S)-3-(4-bromophenyl)-2,2-difluoro-4-methylidenepentanedioate
SMILESC=C(C(=O)OC(C)(C)C)[C@H](c1ccc(Br)cc1)C(F)(F)C(=O)OCC
InChIInChI=1S/C18H21BrF2O4/c1-6-24-16(23)18(20,21)14(12-7-9-13(19)10-8-12)11(2)15(22)25-17(3,4)5/h7-10,14H,2,6H2,1,3-5H3/t14-/m1/s1
InChIKeyKUYNOUZOAHDGNQ-CQSZACIVSA-N
MW419.26 g/mol
LogP4.63
Rot. Bonds6

About 5-O-tert-butyl 1-O-ethyl (3S)-3-(4-bromophenyl)-2,2-difluoro-4-methylidenepentanedioate

5-O-tert-butyl 1-O-ethyl (3S)-3-(4-bromophenyl)-2,2-difluoro-4-methylidenepentanedioate (PubChem CID 162404647) has the molecular formula C18H21BrF2O4 and a molecular weight of 419.26 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-ethyl (3S)-3-(4-bromophenyl)-2,2-difluoro-4-methylidenepentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-ethyl (3S)-3-(4-bromophenyl)-2,2-difluoro-4-methylidenepentanedioate
PubChem CID162404647
Molecular FormulaC18H21BrF2O4
Molecular Weight419.26 g/mol
Exact Mass418.06
IUPAC Name5-O-tert-butyl 1-O-ethyl (3S)-3-(4-bromophenyl)-2,2-difluoro-4-methylidenepentanedioate
SMILESC=C(C(=O)OC(C)(C)C)[C@H](c1ccc(Br)cc1)C(F)(F)C(=O)OCC
InChIInChI=1S/C18H21BrF2O4/c1-6-24-16(23)18(20,21)14(12-7-9-13(19)10-8-12)11(2)15(22)25-17(3,4)5/h7-10,14H,2,6H2,1,3-5H3/t14-/m1/s1
InChIKeyKUYNOUZOAHDGNQ-CQSZACIVSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 11301442
ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate
CID 165388443
ditert-butyl 2-(4-bromophenyl)propanedioate
CID 57352041
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate
CID 72701379
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171243874
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171250605
ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate
CID 102053892
ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397381
ethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate
CID 132528028
ethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate
CID 102106663
ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 171251286

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-ethyl (3S)-3-(4-bromophenyl)-2,2-difluoro-4-methylidenepentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-ethyl (3S)-3-(4-bromophenyl)-2,2-difluoro-4-methylidenepentanedioate (CID 162404647) is 5-O-tert-butyl 1-O-ethyl (3S)-3-(4-bromophenyl)-2,2-difluoro-4-methylidenepentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-ethyl (3S)-3-(4-bromophenyl)-2,2-difluoro-4-methylidenepentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-ethyl (3S)-3-(4-bromophenyl)-2,2-difluoro-4-methylidenepentanedioate is C=C(C(=O)OC(C)(C)C)[C@H](c1ccc(Br)cc1)C(F)(F)C(=O)OCC.
What is the InChIKey of 5-O-tert-butyl 1-O-ethyl (3S)-3-(4-bromophenyl)-2,2-difluoro-4-methylidenepentanedioate?
The InChIKey is KUYNOUZOAHDGNQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21BrF2O4/c1-6-24-16(23)18(20,21)14(12-7-9-13(19)10-8-12)11(2)15(22)25-17(3,4)5/h7-10,14H,2,6H2,1,3-5H3/t14-/m1/s1.
What are the key properties of 5-O-tert-butyl 1-O-ethyl (3S)-3-(4-bromophenyl)-2,2-difluoro-4-methylidenepentanedioate?
5-O-tert-butyl 1-O-ethyl (3S)-3-(4-bromophenyl)-2,2-difluoro-4-methylidenepentanedioate has a molecular weight of 419.26 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-ethyl (3S)-3-(4-bromophenyl)-2,2-difluoro-4-methylidenepentanedioate is sourced from PubChem (CID 162404647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).