[(Z)-[1-amino-2-[4-(trifluoromethyl)phenyl]ethylidene]amino] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C16H20F3N3O4 — CID 10643176

IUPAC[(Z)-[1-amino-2-[4-(trifluoromethyl)phenyl]ethylidene]amino] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)O/N=C(\N)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3N3O4/c1-15(2,3)25-14(24)21-9-13(23)26-22-12(20)8-10-4-6-11(7-5-10)16(17,18)19/h4-7H,8-9H2,1-3H3,(H2,20,22)(H,21,24)
InChIKeyWXYSAERKQZRQJA-UHFFFAOYSA-N
MW375.35 g/mol
LogP2.59
Rot. Bonds5

About [(Z)-[1-amino-2-[4-(trifluoromethyl)phenyl]ethylidene]amino] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(Z)-[1-amino-2-[4-(trifluoromethyl)phenyl]ethylidene]amino] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 10643176) has the molecular formula C16H20F3N3O4 and a molecular weight of 375.35 g/mol. Its IUPAC name is [(Z)-[1-amino-2-[4-(trifluoromethyl)phenyl]ethylidene]amino] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(Z)-[1-amino-2-[4-(trifluoromethyl)phenyl]ethylidene]amino] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID10643176
Molecular FormulaC16H20F3N3O4
Molecular Weight375.35 g/mol
Exact Mass375.14
IUPAC Name[(Z)-[1-amino-2-[4-(trifluoromethyl)phenyl]ethylidene]amino] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)O/N=C(\N)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3N3O4/c1-15(2,3)25-14(24)21-9-13(23)26-22-12(20)8-10-4-6-11(7-5-10)16(17,18)19/h4-7H,8-9H2,1-3H3,(H2,20,22)(H,21,24)
InChIKeyWXYSAERKQZRQJA-UHFFFAOYSA-N
XLogP2.59
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[1-amino-2-[4-(trifluoromethyl)phenyl]ethylidene]amino] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Related Compounds

[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamate
CID 103389858
tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295
tert-butyl 2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]acetate;hydroiodide
CID 111783977
[(Z)-[1-amino-2-(4-iodophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10671079
[(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10501140
tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 171666541
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
tert-butyl N-[[1-amino-2-(4-methylphenyl)ethylidene]amino]carbamate
CID 57366789
tert-butyl 2-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]acetate
CID 121207700
tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate
CID 129497400
1-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 38212879

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-amino-2-[4-(trifluoromethyl)phenyl]ethylidene]amino] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(Z)-[1-amino-2-[4-(trifluoromethyl)phenyl]ethylidene]amino] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 10643176) is [(Z)-[1-amino-2-[4-(trifluoromethyl)phenyl]ethylidene]amino] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(Z)-[1-amino-2-[4-(trifluoromethyl)phenyl]ethylidene]amino] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(Z)-[1-amino-2-[4-(trifluoromethyl)phenyl]ethylidene]amino] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)NCC(=O)O/N=C(\N)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(Z)-[1-amino-2-[4-(trifluoromethyl)phenyl]ethylidene]amino] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is WXYSAERKQZRQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O4/c1-15(2,3)25-14(24)21-9-13(23)26-22-12(20)8-10-4-6-11(7-5-10)16(17,18)19/h4-7H,8-9H2,1-3H3,(H2,20,22)(H,21,24).
What are the key properties of [(Z)-[1-amino-2-[4-(trifluoromethyl)phenyl]ethylidene]amino] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(Z)-[1-amino-2-[4-(trifluoromethyl)phenyl]ethylidene]amino] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 375.35 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-amino-2-[4-(trifluoromethyl)phenyl]ethylidene]amino] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 10643176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).