[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,2,2-trifluoroethylamino)acetate

C14H16F3N3O6 — CID 52523891

IUPAC[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,2,2-trifluoroethylamino)acetate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)CNCC(F)(F)F
InChIInChI=1S/C14H16F3N3O6/c1-8(26-12(21)6-18-7-14(15,16)17)13(22)19-10-5-9(20(23)24)3-4-11(10)25-2/h3-5,8,18H,6-7H2,1-2H3,(H,19,22)/t8-/m1/s1
InChIKeyHTQZPPOKBHMJFS-MRVPVSSYSA-N
MW379.29 g/mol
LogP1.63
Rot. Bonds8

About [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,2,2-trifluoroethylamino)acetate

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 52523891) has the molecular formula C14H16F3N3O6 and a molecular weight of 379.29 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,2,2-trifluoroethylamino)acetate
PubChem CID52523891
Molecular FormulaC14H16F3N3O6
Molecular Weight379.29 g/mol
Exact Mass379.10
IUPAC Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,2,2-trifluoroethylamino)acetate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)CNCC(F)(F)F
InChIInChI=1S/C14H16F3N3O6/c1-8(26-12(21)6-18-7-14(15,16)17)13(22)19-10-5-9(20(23)24)3-4-11(10)25-2/h3-5,8,18H,6-7H2,1-2H3,(H,19,22)/t8-/m1/s1
InChIKeyHTQZPPOKBHMJFS-MRVPVSSYSA-N
XLogP1.63
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661210
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7265743
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265744
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 18279458
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863163
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 2593684
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515081
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702405
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147705
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018796

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,2,2-trifluoroethylamino)acetate (CID 52523891) is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,2,2-trifluoroethylamino)acetate is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)CNCC(F)(F)F.
What is the InChIKey of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is HTQZPPOKBHMJFS-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H16F3N3O6/c1-8(26-12(21)6-18-7-14(15,16)17)13(22)19-10-5-9(20(23)24)3-4-11(10)25-2/h3-5,8,18H,6-7H2,1-2H3,(H,19,22)/t8-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,2,2-trifluoroethylamino)acetate?
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 379.29 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 52523891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).