[(2S)-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid

C20H28BFN2O5 — CID 142710899

IUPAC[(2S)-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid
SMILESCC1(C)OB(c2ccc(C[C@H](NC(=O)O)C(=O)N3CCCC3)c(F)c2)OC1(C)C
InChIInChI=1S/C20H28BFN2O5/c1-19(2)20(3,4)29-21(28-19)14-8-7-13(15(22)12-14)11-16(23-18(26)27)17(25)24-9-5-6-10-24/h7-8,12,16,23H,5-6,9-11H2,1-4H3,(H,26,27)/t16-/m0/s1
InChIKeyMKRFWVDOVDKCOY-INIZCTEOSA-N
MW406.26 g/mol
LogP1.93
Rot. Bonds5

About [(2S)-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid

[(2S)-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid (PubChem CID 142710899) has the molecular formula C20H28BFN2O5 and a molecular weight of 406.26 g/mol. Its IUPAC name is [(2S)-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid
PubChem CID142710899
Molecular FormulaC20H28BFN2O5
Molecular Weight406.26 g/mol
Exact Mass406.21
IUPAC Name[(2S)-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid
SMILESCC1(C)OB(c2ccc(C[C@H](NC(=O)O)C(=O)N3CCCC3)c(F)c2)OC1(C)C
InChIInChI=1S/C20H28BFN2O5/c1-19(2)20(3,4)29-21(28-19)14-8-7-13(15(22)12-14)11-16(23-18(26)27)17(25)24-9-5-6-10-24/h7-8,12,16,23H,5-6,9-11H2,1-4H3,(H,26,27)/t16-/m0/s1
InChIKeyMKRFWVDOVDKCOY-INIZCTEOSA-N
XLogP1.93
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid (CID 142710899) is [(2S)-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid is CC1(C)OB(c2ccc(C[C@H](NC(=O)O)C(=O)N3CCCC3)c(F)c2)OC1(C)C.
What is the InChIKey of [(2S)-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid?
The InChIKey is MKRFWVDOVDKCOY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28BFN2O5/c1-19(2)20(3,4)29-21(28-19)14-8-7-13(15(22)12-14)11-16(23-18(26)27)17(25)24-9-5-6-10-24/h7-8,12,16,23H,5-6,9-11H2,1-4H3,(H,26,27)/t16-/m0/s1.
What are the key properties of [(2S)-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid?
[(2S)-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid has a molecular weight of 406.26 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid is sourced from PubChem (CID 142710899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).