[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate

C16H18F3NO4 — CID 9487811

IUPAC[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCC(C)NC(=O)[C@@H](C)OC(=O)/C=C/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO4/c1-10(2)20-15(22)11(3)23-14(21)9-6-12-4-7-13(8-5-12)24-16(17,18)19/h4-11H,1-3H3,(H,20,22)/b9-6+/t11-/m1/s1
InChIKeyAQPJWRLHDUNQPM-OALRPVAKSA-N
MW345.32 g/mol
LogP3.05
Rot. Bonds6

About [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate

[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate (PubChem CID 9487811) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
PubChem CID9487811
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCC(C)NC(=O)[C@@H](C)OC(=O)/C=C/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO4/c1-10(2)20-15(22)11(3)23-14(21)9-6-12-4-7-13(8-5-12)24-16(17,18)19/h4-11H,1-3H3,(H,20,22)/b9-6+/t11-/m1/s1
InChIKeyAQPJWRLHDUNQPM-OALRPVAKSA-N
XLogP3.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 55365994
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935247
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355520
methyl 4-[(E)-3-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637171
N-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 115576057
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)prop-2-enoate
CID 4003551
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2101542
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 70242654
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996792
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935540

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate (CID 9487811) is [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate is CC(C)NC(=O)[C@@H](C)OC(=O)/C=C/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is AQPJWRLHDUNQPM-OALRPVAKSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-10(2)20-15(22)11(3)23-14(21)9-6-12-4-7-13(8-5-12)24-16(17,18)19/h4-11H,1-3H3,(H,20,22)/b9-6+/t11-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 345.32 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 9487811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).