ethyl (3S)-2-diazo-3-(3-methoxyphenyl)-3-[(2,2,2-trichloroacetyl)amino]propanoate

C14H14Cl3N3O4 — CID 102191238

IUPACethyl (3S)-2-diazo-3-(3-methoxyphenyl)-3-[(2,2,2-trichloroacetyl)amino]propanoate
SMILESCCOC(=O)C(=[N+]=[N-])[C@@H](NC(=O)C(Cl)(Cl)Cl)c1cccc(OC)c1
InChIInChI=1S/C14H14Cl3N3O4/c1-3-24-12(21)11(20-18)10(19-13(22)14(15,16)17)8-5-4-6-9(7-8)23-2/h4-7,10H,3H2,1-2H3,(H,19,22)/t10-/m0/s1
InChIKeyNWQBAXAMDGGWHL-JTQLQIEISA-N
MW394.64 g/mol
LogP2.46
Rot. Bonds6

About ethyl (3S)-2-diazo-3-(3-methoxyphenyl)-3-[(2,2,2-trichloroacetyl)amino]propanoate

ethyl (3S)-2-diazo-3-(3-methoxyphenyl)-3-[(2,2,2-trichloroacetyl)amino]propanoate (PubChem CID 102191238) has the molecular formula C14H14Cl3N3O4 and a molecular weight of 394.64 g/mol. Its IUPAC name is ethyl (3S)-2-diazo-3-(3-methoxyphenyl)-3-[(2,2,2-trichloroacetyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-2-diazo-3-(3-methoxyphenyl)-3-[(2,2,2-trichloroacetyl)amino]propanoate
PubChem CID102191238
Molecular FormulaC14H14Cl3N3O4
Molecular Weight394.64 g/mol
Exact Mass393.00
IUPAC Nameethyl (3S)-2-diazo-3-(3-methoxyphenyl)-3-[(2,2,2-trichloroacetyl)amino]propanoate
SMILESCCOC(=O)C(=[N+]=[N-])[C@@H](NC(=O)C(Cl)(Cl)Cl)c1cccc(OC)c1
InChIInChI=1S/C14H14Cl3N3O4/c1-3-24-12(21)11(20-18)10(19-13(22)14(15,16)17)8-5-4-6-9(7-8)23-2/h4-7,10H,3H2,1-2H3,(H,19,22)/t10-/m0/s1
InChIKeyNWQBAXAMDGGWHL-JTQLQIEISA-N
XLogP2.46
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.64
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-diazo-3-hydroxy-3-(3-methoxyphenyl)propanoate
CID 102154412
ethyl 3-(ethylamino)-3-(3-methoxyphenyl)propanoate
CID 65233774
2-(3-methoxyphenyl)-2-(methylamino)acetamide
CID 60797274
ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate
CID 66490672
ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55876804
ethyl 2-(cyclohexylamino)-2-(3-methoxyphenyl)acetate
CID 60998192
methyl (2R,3R)-3-(3-methoxyphenyl)-2-methylpentanoate
CID 67298001
ethyl 4-chloro-4-(3-methoxyphenyl)butanoate
CID 82366901
2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid
CID 112508886
2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetic acid
CID 22707097
methyl 3-methoxy-2-(3-methoxyphenyl)propanoate
CID 117243532
methyl 2-(3-methoxyphenyl)-2-(propan-2-ylamino)acetate
CID 60786504

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2-diazo-3-(3-methoxyphenyl)-3-[(2,2,2-trichloroacetyl)amino]propanoate?
The IUPAC name of ethyl (3S)-2-diazo-3-(3-methoxyphenyl)-3-[(2,2,2-trichloroacetyl)amino]propanoate (CID 102191238) is ethyl (3S)-2-diazo-3-(3-methoxyphenyl)-3-[(2,2,2-trichloroacetyl)amino]propanoate.
What is the SMILES notation for ethyl (3S)-2-diazo-3-(3-methoxyphenyl)-3-[(2,2,2-trichloroacetyl)amino]propanoate?
The canonical SMILES for ethyl (3S)-2-diazo-3-(3-methoxyphenyl)-3-[(2,2,2-trichloroacetyl)amino]propanoate is CCOC(=O)C(=[N+]=[N-])[C@@H](NC(=O)C(Cl)(Cl)Cl)c1cccc(OC)c1.
What is the InChIKey of ethyl (3S)-2-diazo-3-(3-methoxyphenyl)-3-[(2,2,2-trichloroacetyl)amino]propanoate?
The InChIKey is NWQBAXAMDGGWHL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14Cl3N3O4/c1-3-24-12(21)11(20-18)10(19-13(22)14(15,16)17)8-5-4-6-9(7-8)23-2/h4-7,10H,3H2,1-2H3,(H,19,22)/t10-/m0/s1.
What are the key properties of ethyl (3S)-2-diazo-3-(3-methoxyphenyl)-3-[(2,2,2-trichloroacetyl)amino]propanoate?
ethyl (3S)-2-diazo-3-(3-methoxyphenyl)-3-[(2,2,2-trichloroacetyl)amino]propanoate has a molecular weight of 394.64 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2-diazo-3-(3-methoxyphenyl)-3-[(2,2,2-trichloroacetyl)amino]propanoate is sourced from PubChem (CID 102191238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).