[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate

C15H16F3N3O5 — CID 7148774

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESC[C@H](OC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)NC1CC1
InChIInChI=1S/C15H16F3N3O5/c1-8(14(23)20-10-3-4-10)26-13(22)7-19-11-5-2-9(15(16,17)18)6-12(11)21(24)25/h2,5-6,8,10,19H,3-4,7H2,1H3,(H,20,23)/t8-/m0/s1
InChIKeyWMIXCZCULIBIGN-QMMMGPOBSA-N
MW375.30 g/mol
LogP2.24
Rot. Bonds7

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (PubChem CID 7148774) has the molecular formula C15H16F3N3O5 and a molecular weight of 375.30 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
PubChem CID7148774
Molecular FormulaC15H16F3N3O5
Molecular Weight375.30 g/mol
Exact Mass375.10
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESC[C@H](OC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)NC1CC1
InChIInChI=1S/C15H16F3N3O5/c1-8(14(23)20-10-3-4-10)26-13(22)7-19-11-5-2-9(15(16,17)18)6-12(11)21(24)25/h2,5-6,8,10,19H,3-4,7H2,1H3,(H,20,23)/t8-/m0/s1
InChIKeyWMIXCZCULIBIGN-QMMMGPOBSA-N
XLogP2.24
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 52.24
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

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7566909
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 18226852
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
[(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148784
(3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 18284930
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4673786
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148792
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
[2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4299354
N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 2915128
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (CID 7148774) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is C[C@H](OC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)NC1CC1.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The InChIKey is WMIXCZCULIBIGN-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H16F3N3O5/c1-8(14(23)20-10-3-4-10)26-13(22)7-19-11-5-2-9(15(16,17)18)6-12(11)21(24)25/h2,5-6,8,10,19H,3-4,7H2,1H3,(H,20,23)/t8-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate has a molecular weight of 375.30 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 7148774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).