cyclopentyl (2R)-2,4-dimethyl-2-[[4-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]phenyl]methylamino]pentanoate

C24H31F3N2O5 — CID 88531384

IUPACcyclopentyl (2R)-2,4-dimethyl-2-[[4-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]phenyl]methylamino]pentanoate
SMILESCC(C)C[C@@](C)(NCc1ccc(/C=C/C(=O)NOC(=O)C(F)(F)F)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C24H31F3N2O5/c1-16(2)14-23(3,21(31)33-19-6-4-5-7-19)28-15-18-10-8-17(9-11-18)12-13-20(30)29-34-22(32)24(25,26)27/h8-13,16,19,28H,4-7,14-15H2,1-3H3,(H,29,30)/b13-12+/t23-/m1/s1
InChIKeyVCXVVQKNCASXAZ-MDRMPYQZSA-N
MW484.52 g/mol
LogP4.22
Rot. Bonds9

About cyclopentyl (2R)-2,4-dimethyl-2-[[4-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]phenyl]methylamino]pentanoate

cyclopentyl (2R)-2,4-dimethyl-2-[[4-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]phenyl]methylamino]pentanoate (PubChem CID 88531384) has the molecular formula C24H31F3N2O5 and a molecular weight of 484.52 g/mol. Its IUPAC name is cyclopentyl (2R)-2,4-dimethyl-2-[[4-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]phenyl]methylamino]pentanoate.

Molecular Properties

Compound Namecyclopentyl (2R)-2,4-dimethyl-2-[[4-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]phenyl]methylamino]pentanoate
PubChem CID88531384
Molecular FormulaC24H31F3N2O5
Molecular Weight484.52 g/mol
Exact Mass484.22
IUPAC Namecyclopentyl (2R)-2,4-dimethyl-2-[[4-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]phenyl]methylamino]pentanoate
SMILESCC(C)C[C@@](C)(NCc1ccc(/C=C/C(=O)NOC(=O)C(F)(F)F)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C24H31F3N2O5/c1-16(2)14-23(3,21(31)33-19-6-4-5-7-19)28-15-18-10-8-17(9-11-18)12-13-20(30)29-34-22(32)24(25,26)27/h8-13,16,19,28H,4-7,14-15H2,1-3H3,(H,29,30)/b13-12+/t23-/m1/s1
InChIKeyVCXVVQKNCASXAZ-MDRMPYQZSA-N
XLogP4.22
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2R)-2,4-dimethyl-2-[[4-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]phenyl]methylamino]pentanoate?
The IUPAC name of cyclopentyl (2R)-2,4-dimethyl-2-[[4-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]phenyl]methylamino]pentanoate (CID 88531384) is cyclopentyl (2R)-2,4-dimethyl-2-[[4-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]phenyl]methylamino]pentanoate.
What is the SMILES notation for cyclopentyl (2R)-2,4-dimethyl-2-[[4-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]phenyl]methylamino]pentanoate?
The canonical SMILES for cyclopentyl (2R)-2,4-dimethyl-2-[[4-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]phenyl]methylamino]pentanoate is CC(C)C[C@@](C)(NCc1ccc(/C=C/C(=O)NOC(=O)C(F)(F)F)cc1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2R)-2,4-dimethyl-2-[[4-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]phenyl]methylamino]pentanoate?
The InChIKey is VCXVVQKNCASXAZ-MDRMPYQZSA-N. The full InChI is InChI=1S/C24H31F3N2O5/c1-16(2)14-23(3,21(31)33-19-6-4-5-7-19)28-15-18-10-8-17(9-11-18)12-13-20(30)29-34-22(32)24(25,26)27/h8-13,16,19,28H,4-7,14-15H2,1-3H3,(H,29,30)/b13-12+/t23-/m1/s1.
What are the key properties of cyclopentyl (2R)-2,4-dimethyl-2-[[4-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]phenyl]methylamino]pentanoate?
cyclopentyl (2R)-2,4-dimethyl-2-[[4-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]phenyl]methylamino]pentanoate has a molecular weight of 484.52 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2R)-2,4-dimethyl-2-[[4-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]phenyl]methylamino]pentanoate is sourced from PubChem (CID 88531384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).