cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid

C22H28F3N3O6 — CID 88531348

IUPACcyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(/C=C/c1ccc(CNC2(C(=O)OC3CCCC3)CCCC2)cn1)NO.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O4.C2HF3O2/c24-18(23-26)10-9-16-8-7-15(13-21-16)14-22-20(11-3-4-12-20)19(25)27-17-5-1-2-6-17;3-2(4,5)1(6)7/h7-10,13,17,22,26H,1-6,11-12,14H2,(H,23,24);(H,6,7)/b10-9+;
InChIKeyPPJNLTGSNDJXGO-RRABGKBLSA-N
MW487.48 g/mol
LogP3.12
Rot. Bonds7

About cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid

cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 88531348) has the molecular formula C22H28F3N3O6 and a molecular weight of 487.48 g/mol. Its IUPAC name is cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID88531348
Molecular FormulaC22H28F3N3O6
Molecular Weight487.48 g/mol
Exact Mass487.19
IUPAC Namecyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(/C=C/c1ccc(CNC2(C(=O)OC3CCCC3)CCCC2)cn1)NO.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O4.C2HF3O2/c24-18(23-26)10-9-16-8-7-15(13-21-16)14-22-20(11-3-4-12-20)19(25)27-17-5-1-2-6-17;3-2(4,5)1(6)7/h7-10,13,17,22,26H,1-6,11-12,14H2,(H,23,24);(H,6,7)/b10-9+;
InChIKeyPPJNLTGSNDJXGO-RRABGKBLSA-N
XLogP3.12
TPSA137.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid (CID 88531348) is cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid is O=C(/C=C/c1ccc(CNC2(C(=O)OC3CCCC3)CCCC2)cn1)NO.O=C(O)C(F)(F)F.
What is the InChIKey of cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is PPJNLTGSNDJXGO-RRABGKBLSA-N. The full InChI is InChI=1S/C20H27N3O4.C2HF3O2/c24-18(23-26)10-9-16-8-7-15(13-21-16)14-22-20(11-3-4-12-20)19(25)27-17-5-1-2-6-17;3-2(4,5)1(6)7/h7-10,13,17,22,26H,1-6,11-12,14H2,(H,23,24);(H,6,7)/b10-9+;.
What are the key properties of cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid?
cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 487.48 g/mol, XLogP of 3.12, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 88531348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).