cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclohexane-1-carboxylate

C22H30N2O4 — CID 46891977

IUPACcyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclohexane-1-carboxylate
SMILESO=C(/C=C/c1ccc(CNC2(C(=O)OC3CCCC3)CCCCC2)cc1)NO
InChIInChI=1S/C22H30N2O4/c25-20(24-27)13-12-17-8-10-18(11-9-17)16-23-22(14-4-1-5-15-22)21(26)28-19-6-2-3-7-19/h8-13,19,23,27H,1-7,14-16H2,(H,24,25)/b13-12+
InChIKeyJTIJZDFGVSKUNI-OUKQBFOZSA-N
MW386.49 g/mol
LogP3.48
Rot. Bonds7

About cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclohexane-1-carboxylate

cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclohexane-1-carboxylate (PubChem CID 46891977) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclohexane-1-carboxylate
PubChem CID46891977
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Namecyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclohexane-1-carboxylate
SMILESO=C(/C=C/c1ccc(CNC2(C(=O)OC3CCCC3)CCCCC2)cc1)NO
InChIInChI=1S/C22H30N2O4/c25-20(24-27)13-12-17-8-10-18(11-9-17)16-23-22(14-4-1-5-15-22)21(26)28-19-6-2-3-7-19/h8-13,19,23,27H,1-7,14-16H2,(H,24,25)/b13-12+
InChIKeyJTIJZDFGVSKUNI-OUKQBFOZSA-N
XLogP3.48
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclohexane-1-carboxylate?
The IUPAC name of cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclohexane-1-carboxylate (CID 46891977) is cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclohexane-1-carboxylate is O=C(/C=C/c1ccc(CNC2(C(=O)OC3CCCC3)CCCCC2)cc1)NO.
What is the InChIKey of cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclohexane-1-carboxylate?
The InChIKey is JTIJZDFGVSKUNI-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H30N2O4/c25-20(24-27)13-12-17-8-10-18(11-9-17)16-23-22(14-4-1-5-15-22)21(26)28-19-6-2-3-7-19/h8-13,19,23,27H,1-7,14-16H2,(H,24,25)/b13-12+.
What are the key properties of cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclohexane-1-carboxylate?
cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclohexane-1-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 46891977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).