methyl 5-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-nitrobenzoate

C16H14FN3O5 — CID 133476214

IUPACmethyl 5-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NC(C(N)=O)c2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14FN3O5/c1-25-16(22)12-8-11(6-7-13(12)20(23)24)19-14(15(18)21)9-2-4-10(17)5-3-9/h2-8,14,19H,1H3,(H2,18,21)
InChIKeyVUUIKMKTFDRSRP-UHFFFAOYSA-N
MW347.30 g/mol
LogP2.16
Rot. Bonds6

About methyl 5-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-nitrobenzoate

methyl 5-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-nitrobenzoate (PubChem CID 133476214) has the molecular formula C16H14FN3O5 and a molecular weight of 347.30 g/mol. Its IUPAC name is methyl 5-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-nitrobenzoate
PubChem CID133476214
Molecular FormulaC16H14FN3O5
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Namemethyl 5-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NC(C(N)=O)c2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14FN3O5/c1-25-16(22)12-8-11(6-7-13(12)20(23)24)19-14(15(18)21)9-2-4-10(17)5-3-9/h2-8,14,19H,1H3,(H2,18,21)
InChIKeyVUUIKMKTFDRSRP-UHFFFAOYSA-N
XLogP2.16
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate
CID 95587657
(2R)-2-(4-fluorophenyl)-2-(4-methylanilino)acetamide
CID 93381369
N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-4-fluoro-2-nitrobenzamide
CID 97309297
2-(2,6-difluoro-4-nitroanilino)-2-(4-fluorophenyl)acetamide
CID 122143004
methyl 5-[[(1S)-1-(2,6-dichlorophenyl)-2-hydroxyethyl]amino]-2-nitrobenzoate
CID 100642643
N-(4-fluorophenyl)-5-methoxy-2-nitrobenzamide
CID 47844867
methyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate
CID 60505443
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
2-(4-benzoyl-2-nitroanilino)-2-(4-fluorophenyl)acetamide
CID 133476248
2-(4-fluoroanilino)-2-(3-fluoro-4-methylphenyl)acetamide
CID 63649606
2-(2-chloro-4-nitroanilino)-2-(4-fluorophenyl)acetamide
CID 133476330
methyl 5-[[1-(benzylamino)-1-oxopropan-2-yl]amino]-2-nitrobenzoate
CID 60570012

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-nitrobenzoate?
The IUPAC name of methyl 5-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-nitrobenzoate (CID 133476214) is methyl 5-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-nitrobenzoate is COC(=O)c1cc(NC(C(N)=O)c2ccc(F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-nitrobenzoate?
The InChIKey is VUUIKMKTFDRSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O5/c1-25-16(22)12-8-11(6-7-13(12)20(23)24)19-14(15(18)21)9-2-4-10(17)5-3-9/h2-8,14,19H,1H3,(H2,18,21).
What are the key properties of methyl 5-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-nitrobenzoate?
methyl 5-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-nitrobenzoate has a molecular weight of 347.30 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-nitrobenzoate is sourced from PubChem (CID 133476214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).