cyclopentyl 1-[[6-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate

C22H26F3N3O5 — CID 88531349

IUPACcyclopentyl 1-[[6-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate
SMILESO=C(/C=C/c1ccc(CNC2(C(=O)OC3CCCC3)CCCC2)cn1)NOC(=O)C(F)(F)F
InChIInChI=1S/C22H26F3N3O5/c23-22(24,25)20(31)33-28-18(29)10-9-16-8-7-15(13-26-16)14-27-21(11-3-4-12-21)19(30)32-17-5-1-2-6-17/h7-10,13,17,27H,1-6,11-12,14H2,(H,28,29)/b10-9+
InChIKeyZVYNOBZOIXIAER-MDZDMXLPSA-N
MW469.46 g/mol
LogP3.12
Rot. Bonds7

About cyclopentyl 1-[[6-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate

cyclopentyl 1-[[6-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate (PubChem CID 88531349) has the molecular formula C22H26F3N3O5 and a molecular weight of 469.46 g/mol. Its IUPAC name is cyclopentyl 1-[[6-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 1-[[6-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate
PubChem CID88531349
Molecular FormulaC22H26F3N3O5
Molecular Weight469.46 g/mol
Exact Mass469.18
IUPAC Namecyclopentyl 1-[[6-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate
SMILESO=C(/C=C/c1ccc(CNC2(C(=O)OC3CCCC3)CCCC2)cn1)NOC(=O)C(F)(F)F
InChIInChI=1S/C22H26F3N3O5/c23-22(24,25)20(31)33-28-18(29)10-9-16-8-7-15(13-26-16)14-27-21(11-3-4-12-21)19(30)32-17-5-1-2-6-17/h7-10,13,17,27H,1-6,11-12,14H2,(H,28,29)/b10-9+
InChIKeyZVYNOBZOIXIAER-MDZDMXLPSA-N
XLogP3.12
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[[6-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate?
The IUPAC name of cyclopentyl 1-[[6-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate (CID 88531349) is cyclopentyl 1-[[6-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for cyclopentyl 1-[[6-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate?
The canonical SMILES for cyclopentyl 1-[[6-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate is O=C(/C=C/c1ccc(CNC2(C(=O)OC3CCCC3)CCCC2)cn1)NOC(=O)C(F)(F)F.
What is the InChIKey of cyclopentyl 1-[[6-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate?
The InChIKey is ZVYNOBZOIXIAER-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H26F3N3O5/c23-22(24,25)20(31)33-28-18(29)10-9-16-8-7-15(13-26-16)14-27-21(11-3-4-12-21)19(30)32-17-5-1-2-6-17/h7-10,13,17,27H,1-6,11-12,14H2,(H,28,29)/b10-9+.
What are the key properties of cyclopentyl 1-[[6-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate?
cyclopentyl 1-[[6-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate has a molecular weight of 469.46 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 1-[[6-[(E)-3-oxo-3-[(2,2,2-trifluoroacetyl)oxyamino]prop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 88531349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).