methyl 2-[methyl-[(Z)-[(E)-5-oxo-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]amino]acetate

C10H13F3N2O3 — CID 170026441

IUPACmethyl 2-[methyl-[(Z)-[(E)-5-oxo-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]amino]acetate
SMILESCOC(=O)CN(C)/N=C(C)\C(=C/C=O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O3/c1-7(8(4-5-16)10(11,12)13)14-15(2)6-9(17)18-3/h4-5H,6H2,1-3H3/b8-4+,14-7-
InChIKeyISHJOSBZGYBBNW-AKEYRZJMSA-N
MW266.22 g/mol
LogP1.15
Rot. Bonds5

About methyl 2-[methyl-[(Z)-[(E)-5-oxo-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]amino]acetate

methyl 2-[methyl-[(Z)-[(E)-5-oxo-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]amino]acetate (PubChem CID 170026441) has the molecular formula C10H13F3N2O3 and a molecular weight of 266.22 g/mol. Its IUPAC name is methyl 2-[methyl-[(Z)-[(E)-5-oxo-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl-[(Z)-[(E)-5-oxo-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]amino]acetate
PubChem CID170026441
Molecular FormulaC10H13F3N2O3
Molecular Weight266.22 g/mol
Exact Mass266.09
IUPAC Namemethyl 2-[methyl-[(Z)-[(E)-5-oxo-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]amino]acetate
SMILESCOC(=O)CN(C)/N=C(C)\C(=C/C=O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O3/c1-7(8(4-5-16)10(11,12)13)14-15(2)6-9(17)18-3/h4-5H,6H2,1-3H3/b8-4+,14-7-
InChIKeyISHJOSBZGYBBNW-AKEYRZJMSA-N
XLogP1.15
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-amino-3-oxobut-1-enyl)-methylamino]acetate
CID 176684184
methyl 2-[methyl-[(E)-3-(trifluoromethyl)pent-2-enoyl]amino]acetate
CID 162574276
methyl 2-[formyl(methoxycarbonyl)amino]acetate
CID 166484365
methyl 2-[methoxycarbonyl(methyl)amino]acetate;hydrochloride
CID 174628229
methyl 2-[methanidyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 123211502
methyl 2-[2-cyanobut-1-enyl(methyl)amino]acetate
CID 87999217
methyl 2-[N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]acetate
CID 62956796
methyl 2-[hydroxymethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 90025602
methyl 3-[(2-methoxy-2-oxoethyl)-methylamino]propanoate
CID 60658617
methyl 2-[cyclopentyl(3,3,3-trifluoropropanoyl)amino]acetate
CID 71969028
methyl 5-(dimethylamino)-4,4-difluoro-5-oxopentanoate
CID 10822287
methyl 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)acetate
CID 86179501

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[(Z)-[(E)-5-oxo-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]amino]acetate?
The IUPAC name of methyl 2-[methyl-[(Z)-[(E)-5-oxo-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]amino]acetate (CID 170026441) is methyl 2-[methyl-[(Z)-[(E)-5-oxo-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]amino]acetate.
What is the SMILES notation for methyl 2-[methyl-[(Z)-[(E)-5-oxo-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]amino]acetate?
The canonical SMILES for methyl 2-[methyl-[(Z)-[(E)-5-oxo-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]amino]acetate is COC(=O)CN(C)/N=C(C)\C(=C/C=O)C(F)(F)F.
What is the InChIKey of methyl 2-[methyl-[(Z)-[(E)-5-oxo-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]amino]acetate?
The InChIKey is ISHJOSBZGYBBNW-AKEYRZJMSA-N. The full InChI is InChI=1S/C10H13F3N2O3/c1-7(8(4-5-16)10(11,12)13)14-15(2)6-9(17)18-3/h4-5H,6H2,1-3H3/b8-4+,14-7-.
What are the key properties of methyl 2-[methyl-[(Z)-[(E)-5-oxo-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]amino]acetate?
methyl 2-[methyl-[(Z)-[(E)-5-oxo-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]amino]acetate has a molecular weight of 266.22 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[(Z)-[(E)-5-oxo-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]amino]acetate is sourced from PubChem (CID 170026441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).