tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate

C14H17BrFNO3 — CID 81003907

IUPACtert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate
SMILESC[C@@H](NC(=O)c1cc(Br)ccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H17BrFNO3/c1-8(13(19)20-14(2,3)4)17-12(18)10-7-9(15)5-6-11(10)16/h5-8H,1-4H3,(H,17,18)/t8-/m1/s1
InChIKeyYXMGDSZOCKUBQZ-MRVPVSSYSA-N
MW346.20 g/mol
LogP3.05
Rot. Bonds3

About tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate

tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate (PubChem CID 81003907) has the molecular formula C14H17BrFNO3 and a molecular weight of 346.20 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate
PubChem CID81003907
Molecular FormulaC14H17BrFNO3
Molecular Weight346.20 g/mol
Exact Mass345.04
IUPAC Nametert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate
SMILESC[C@@H](NC(=O)c1cc(Br)ccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H17BrFNO3/c1-8(13(19)20-14(2,3)4)17-12(18)10-7-9(15)5-6-11(10)16/h5-8H,1-4H3,(H,17,18)/t8-/m1/s1
InChIKeyYXMGDSZOCKUBQZ-MRVPVSSYSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-[(4-bromo-3-fluorobenzoyl)amino]propanoate
CID 81003599
tert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate
CID 80998906
tert-butyl (2R)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoate
CID 81435817
tert-butyl (2R)-2-[(5-fluoro-2-methylbenzoyl)amino]propanoate
CID 81003388
5-bromo-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-2-fluorobenzamide
CID 113407761
tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate
CID 66825468
tert-butyl (2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoate
CID 80998584
5-bromo-2-fluoro-N-pentan-2-ylbenzamide
CID 24700042
tert-butyl (2S)-2-[(2,5-dihydroxybenzoyl)amino]propanoate
CID 107725397
tert-butyl (2R)-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]propanoate
CID 80999862
tert-butyl (2R)-2-[(2-bromopyridine-3-carbonyl)amino]propanoate
CID 103774609
tert-butyl (2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]propanoate
CID 107470506

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate (CID 81003907) is tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate is C[C@@H](NC(=O)c1cc(Br)ccc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate?
The InChIKey is YXMGDSZOCKUBQZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H17BrFNO3/c1-8(13(19)20-14(2,3)4)17-12(18)10-7-9(15)5-6-11(10)16/h5-8H,1-4H3,(H,17,18)/t8-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate?
tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate has a molecular weight of 346.20 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 81003907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).