methyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate

C17H14BrF2NO4 — CID 95154759

IUPACmethyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(OC(F)F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrF2NO4/c1-24-16(23)14(10-2-6-12(18)7-3-10)21-15(22)11-4-8-13(9-5-11)25-17(19)20/h2-9,14,17H,1H3,(H,21,22)/t14-/m0/s1
InChIKeyUFOFFPVQGZEAOX-AWEZNQCLSA-N
MW414.20 g/mol
LogP3.69
Rot. Bonds6

About methyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate

methyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate (PubChem CID 95154759) has the molecular formula C17H14BrF2NO4 and a molecular weight of 414.20 g/mol. Its IUPAC name is methyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate
PubChem CID95154759
Molecular FormulaC17H14BrF2NO4
Molecular Weight414.20 g/mol
Exact Mass413.01
IUPAC Namemethyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(OC(F)F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrF2NO4/c1-24-16(23)14(10-2-6-12(18)7-3-10)21-15(22)11-4-8-13(9-5-11)25-17(19)20/h2-9,14,17H,1H3,(H,21,22)/t14-/m0/s1
InChIKeyUFOFFPVQGZEAOX-AWEZNQCLSA-N
XLogP3.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.20
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(4-bromophenyl)ethyl]-4-(difluoromethoxy)benzamide
CID 7948910
methyl (2R)-2-amino-2-[4-(difluoromethoxy)phenyl]acetate
CID 93311120
methyl (2R)-2-acetamido-2-(4-bromophenyl)acetate
CID 94813092
methyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate
CID 166427854
methyl 2-[(4-bromobenzoyl)amino]propanoate
CID 531405
methyl (2S)-2-(4-bromophenyl)-2-(furan-2-carbonylamino)acetate
CID 94814289
N-(1-amino-3-methoxypropan-2-yl)-4-(difluoromethoxy)benzamide
CID 106180246
methyl (2S)-2-(4-bromophenyl)-2-[(3,6-dichloropyridine-2-carbonyl)amino]acetate
CID 52537516
N-(5-chloropentan-2-yl)-4-(difluoromethoxy)benzamide
CID 114305939
4-carbamothioyl-N-[1-[4-(difluoromethoxy)phenyl]propyl]benzamide
CID 154750676
(3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid
CID 9454173
methyl 2-[(4-iodobenzoyl)amino]-2-phenylacetate
CID 62109861

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate?
The IUPAC name of methyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate (CID 95154759) is methyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate is COC(=O)[C@@H](NC(=O)c1ccc(OC(F)F)cc1)c1ccc(Br)cc1.
What is the InChIKey of methyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate?
The InChIKey is UFOFFPVQGZEAOX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14BrF2NO4/c1-24-16(23)14(10-2-6-12(18)7-3-10)21-15(22)11-4-8-13(9-5-11)25-17(19)20/h2-9,14,17H,1H3,(H,21,22)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate?
methyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate has a molecular weight of 414.20 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate is sourced from PubChem (CID 95154759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).