tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate

C18H19BrF2N2O2 — CID 157450073

IUPACtert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1Br
InChIInChI=1S/C18H19BrF2N2O2/c1-18(2,3)25-16(24)7-12(17-15(19)9-22-10-23-17)4-11-5-13(20)8-14(21)6-11/h5-6,8-10,12H,4,7H2,1-3H3/t12-/m1/s1
InChIKeyCKJCRVBZGQQMAK-GFCCVEGCSA-N
MW413.26 g/mol
LogP4.58
Rot. Bonds5

About tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate

tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate (PubChem CID 157450073) has the molecular formula C18H19BrF2N2O2 and a molecular weight of 413.26 g/mol. Its IUPAC name is tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate
PubChem CID157450073
Molecular FormulaC18H19BrF2N2O2
Molecular Weight413.26 g/mol
Exact Mass412.06
IUPAC Nametert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1Br
InChIInChI=1S/C18H19BrF2N2O2/c1-18(2,3)25-16(24)7-12(17-15(19)9-22-10-23-17)4-11-5-13(20)8-14(21)6-11/h5-6,8-10,12H,4,7H2,1-3H3/t12-/m1/s1
InChIKeyCKJCRVBZGQQMAK-GFCCVEGCSA-N
XLogP4.58
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate
CID 158054159
[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid
CID 158221967
(1R)-1-(5-bromopyrimidin-4-yl)-N-chloro-2-(3,5-difluorophenyl)ethanamine
CID 89370008
tert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate
CID 158805263
tert-butyl N-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290216
tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroindol-4-yl)-2-pyridinyl]butanoate
CID 159831633
tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-(5-isoquinolin-5-ylpyrimidin-4-yl)butanoate;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethyl]acetamide;(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethanamine;isoquinolin-5-ylboronic acid
CID 161142880
tert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 71185281
tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290190
4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate
CID 68605004
ethyl (3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 58672650
tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate
CID 20726934

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate?
The IUPAC name of tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate (CID 157450073) is tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate.
What is the SMILES notation for tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate?
The canonical SMILES for tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate is CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1Br.
What is the InChIKey of tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate?
The InChIKey is CKJCRVBZGQQMAK-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19BrF2N2O2/c1-18(2,3)25-16(24)7-12(17-15(19)9-22-10-23-17)4-11-5-13(20)8-14(21)6-11/h5-6,8-10,12H,4,7H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate?
tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate has a molecular weight of 413.26 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate is sourced from PubChem (CID 157450073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).