methyl 3-(3-nitrophenyl)-2-(2,2,2-trifluoroethylamino)propanoate

C12H13F3N2O4 — CID 154639209

IUPACmethyl 3-(3-nitrophenyl)-2-(2,2,2-trifluoroethylamino)propanoate
SMILESCOC(=O)C(Cc1cccc([N+](=O)[O-])c1)NCC(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c1-21-11(18)10(16-7-12(13,14)15)6-8-3-2-4-9(5-8)17(19)20/h2-5,10,16H,6-7H2,1H3
InChIKeyPNADHYFIOJJTQW-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.83
Rot. Bonds6

About methyl 3-(3-nitrophenyl)-2-(2,2,2-trifluoroethylamino)propanoate

methyl 3-(3-nitrophenyl)-2-(2,2,2-trifluoroethylamino)propanoate (PubChem CID 154639209) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is methyl 3-(3-nitrophenyl)-2-(2,2,2-trifluoroethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-nitrophenyl)-2-(2,2,2-trifluoroethylamino)propanoate
PubChem CID154639209
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Namemethyl 3-(3-nitrophenyl)-2-(2,2,2-trifluoroethylamino)propanoate
SMILESCOC(=O)C(Cc1cccc([N+](=O)[O-])c1)NCC(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c1-21-11(18)10(16-7-12(13,14)15)6-8-3-2-4-9(5-8)17(19)20/h2-5,10,16H,6-7H2,1H3
InChIKeyPNADHYFIOJJTQW-UHFFFAOYSA-N
XLogP1.83
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(3-nitrophenyl)-2-(2,2,2-trifluoroethylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-formamido-3-(3-nitrophenyl)propanoate
CID 23458865
methyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 118356487
methyl 2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoate
CID 10544531
methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 8587328
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 76526890
N-[(2-methylpropan-2-yl)oxy]-2-(3-nitrophenyl)acetamide
CID 90891975
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate
CID 15422333
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
1-amino-2-(3-nitrophenyl)ethanol
CID 67570704
ethyl 2-chloro-3-(3-nitrophenyl)propanoate
CID 4162177
benzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride
CID 174370721
methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanoate
CID 24756379

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-nitrophenyl)-2-(2,2,2-trifluoroethylamino)propanoate?
The IUPAC name of methyl 3-(3-nitrophenyl)-2-(2,2,2-trifluoroethylamino)propanoate (CID 154639209) is methyl 3-(3-nitrophenyl)-2-(2,2,2-trifluoroethylamino)propanoate.
What is the SMILES notation for methyl 3-(3-nitrophenyl)-2-(2,2,2-trifluoroethylamino)propanoate?
The canonical SMILES for methyl 3-(3-nitrophenyl)-2-(2,2,2-trifluoroethylamino)propanoate is COC(=O)C(Cc1cccc([N+](=O)[O-])c1)NCC(F)(F)F.
What is the InChIKey of methyl 3-(3-nitrophenyl)-2-(2,2,2-trifluoroethylamino)propanoate?
The InChIKey is PNADHYFIOJJTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-21-11(18)10(16-7-12(13,14)15)6-8-3-2-4-9(5-8)17(19)20/h2-5,10,16H,6-7H2,1H3.
What are the key properties of methyl 3-(3-nitrophenyl)-2-(2,2,2-trifluoroethylamino)propanoate?
methyl 3-(3-nitrophenyl)-2-(2,2,2-trifluoroethylamino)propanoate has a molecular weight of 306.24 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-nitrophenyl)-2-(2,2,2-trifluoroethylamino)propanoate is sourced from PubChem (CID 154639209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).