3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C18H22F3NO4 — CID 155475666

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)NCCCOC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H22F3NO4/c1-17(2,3)26-16(24)22-11-4-12-25-15(23)10-7-13-5-8-14(9-6-13)18(19,20)21/h5-10H,4,11-12H2,1-3H3,(H,22,24)/b10-7+
InChIKeyZWNXWKVYNBISIW-JXMROGBWSA-N
MW373.37 g/mol
LogP4.18
Rot. Bonds6

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 155475666) has the molecular formula C18H22F3NO4 and a molecular weight of 373.37 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID155475666
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)NCCCOC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H22F3NO4/c1-17(2,3)26-16(24)22-11-4-12-25-15(23)10-7-13-5-8-14(9-6-13)18(19,20)21/h5-10H,4,11-12H2,1-3H3,(H,22,24)/b10-7+
InChIKeyZWNXWKVYNBISIW-JXMROGBWSA-N
XLogP4.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935200
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-3-(4-acetamidophenyl)prop-2-enoate
CID 155475619
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355471
methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate
CID 141484456
tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 113061526
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 6218455
tert-butyl N-[2-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]ethyl]carbamate
CID 91992024
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
3-(thiophene-2-carbonylamino)propyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 84558628
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355539
tert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886993
(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid
CID 169468034

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 155475666) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is CC(C)(C)OC(=O)NCCCOC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is ZWNXWKVYNBISIW-JXMROGBWSA-N. The full InChI is InChI=1S/C18H22F3NO4/c1-17(2,3)26-16(24)22-11-4-12-25-15(23)10-7-13-5-8-14(9-6-13)18(19,20)21/h5-10H,4,11-12H2,1-3H3,(H,22,24)/b10-7+.
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 373.37 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 155475666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).