methyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate

C11H9BrF3NO4 — CID 21204889

IUPACmethyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)(NC(=O)c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C11H9BrF3NO4/c1-20-9(18)10(19,11(13,14)15)16-8(17)6-3-2-4-7(12)5-6/h2-5,19H,1H3,(H,16,17)
InChIKeyYPBMOZPTZDPKAV-UHFFFAOYSA-N
MW356.09 g/mol
LogP1.60
Rot. Bonds3

About methyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate

methyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 21204889) has the molecular formula C11H9BrF3NO4 and a molecular weight of 356.09 g/mol. Its IUPAC name is methyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID21204889
Molecular FormulaC11H9BrF3NO4
Molecular Weight356.09 g/mol
Exact Mass354.97
IUPAC Namemethyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)(NC(=O)c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C11H9BrF3NO4/c1-20-9(18)10(19,11(13,14)15)16-8(17)6-3-2-4-7(12)5-6/h2-5,19H,1H3,(H,16,17)
InChIKeyYPBMOZPTZDPKAV-UHFFFAOYSA-N
XLogP1.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.09
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate
CID 7195963
methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate
CID 2729370
3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzamide
CID 113347743
methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate
CID 125050386
2-[(3-bromobenzoyl)amino]-2-methylpropanoic acid
CID 61262617
methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-hydroxypropanoate
CID 3751835
3-bromo-N-(3-hydroxy-2-methylbutan-2-yl)benzamide
CID 115884425
methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate
CID 101241069
3-bromo-N-(2-bromo-2,2-difluoroethyl)benzamide
CID 130552052
3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304614
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-bromobenzamide
CID 104579484
4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
CID 62041752

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate (CID 21204889) is methyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate is COC(=O)C(O)(NC(=O)c1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of methyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is YPBMOZPTZDPKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO4/c1-20-9(18)10(19,11(13,14)15)16-8(17)6-3-2-4-7(12)5-6/h2-5,19H,1H3,(H,16,17).
What are the key properties of methyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate?
methyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 356.09 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 21204889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).