(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-2-one

C16H22BFN2O4 — CID 70917959

IUPAC(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-2-one
SMILESCC1(C)OB(c2ccc(N3C[C@H](CN)OC3=O)cc2F)OC1(C)C
InChIInChI=1S/C16H22BFN2O4/c1-15(2)16(3,4)24-17(23-15)12-6-5-10(7-13(12)18)20-9-11(8-19)22-14(20)21/h5-7,11H,8-9,19H2,1-4H3/t11-/m0/s1
InChIKeyIRJAVCJIEHGZSN-NSHDSACASA-N
MW336.17 g/mol
LogP1.41
Rot. Bonds3

About (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-2-one

(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 70917959) has the molecular formula C16H22BFN2O4 and a molecular weight of 336.17 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-2-one
PubChem CID70917959
Molecular FormulaC16H22BFN2O4
Molecular Weight336.17 g/mol
Exact Mass336.17
IUPAC Name(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-2-one
SMILESCC1(C)OB(c2ccc(N3C[C@H](CN)OC3=O)cc2F)OC1(C)C
InChIInChI=1S/C16H22BFN2O4/c1-15(2)16(3,4)24-17(23-15)12-6-5-10(7-13(12)18)20-9-11(8-19)22-14(20)21/h5-7,11H,8-9,19H2,1-4H3/t11-/m0/s1
InChIKeyIRJAVCJIEHGZSN-NSHDSACASA-N
XLogP1.41
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

3-(4-amino-3-fluorophenyl)-5-(aminomethyl)-1,3-oxazolidin-2-one
CID 77423554
(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 23626595
(5S)-5-(aminomethyl)-3-(4-bromo-3-fluorophenyl)-1,3-oxazolidin-2-one
CID 44607680
4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzonitrile
CID 67538154
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide
CID 22966198
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(furan-3-yl)phenyl]-1,3-oxazolidin-2-one
CID 129070942
5-(aminomethyl)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-1,3-oxazolidin-2-one
CID 69406859
5-(aminomethyl)-3-[3-fluoro-4-(2-methoxyethylamino)phenyl]-1,3-oxazolidin-2-one
CID 123193318
(5R)-5-(aminomethyl)-3-(3,4-dichlorophenyl)-1,3-oxazolidin-2-one
CID 42281775
5-(aminomethyl)-3-(4-fluorophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 71779050
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one
CID 11002118

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-2-one (CID 70917959) is (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-2-one is CC1(C)OB(c2ccc(N3C[C@H](CN)OC3=O)cc2F)OC1(C)C.
What is the InChIKey of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is IRJAVCJIEHGZSN-NSHDSACASA-N. The full InChI is InChI=1S/C16H22BFN2O4/c1-15(2)16(3,4)24-17(23-15)12-6-5-10(7-13(12)18)20-9-11(8-19)22-14(20)21/h5-7,11H,8-9,19H2,1-4H3/t11-/m0/s1.
What are the key properties of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-2-one?
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 336.17 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 70917959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).