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

C19H24N2O4 — CID 46891976

IUPACcyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopropane-1-carboxylate
SMILESO=C(/C=C/c1ccc(CNC2(C(=O)OC3CCCC3)CC2)cc1)NO
InChIInChI=1S/C19H24N2O4/c22-17(21-24)10-9-14-5-7-15(8-6-14)13-20-19(11-12-19)18(23)25-16-3-1-2-4-16/h5-10,16,20,24H,1-4,11-13H2,(H,21,22)/b10-9+
InChIKeyZSJRVNXXSBYISN-MDZDMXLPSA-N
MW344.41 g/mol
LogP2.31
Rot. Bonds7

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

cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopropane-1-carboxylate (PubChem CID 46891976) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopropane-1-carboxylate
PubChem CID46891976
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Namecyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopropane-1-carboxylate
SMILESO=C(/C=C/c1ccc(CNC2(C(=O)OC3CCCC3)CC2)cc1)NO
InChIInChI=1S/C19H24N2O4/c22-17(21-24)10-9-14-5-7-15(8-6-14)13-20-19(11-12-19)18(23)25-16-3-1-2-4-16/h5-10,16,20,24H,1-4,11-13H2,(H,21,22)/b10-9+
InChIKeyZSJRVNXXSBYISN-MDZDMXLPSA-N
XLogP2.31
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.31
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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Related Compounds

cyclopentyl 1-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate
CID 67955681
cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid
CID 88531348
cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-methyl-3-phenylpropanoate
CID 46892115
cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 87239840
cyclopentyl (2S)-2-[[4-[3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]propyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 159925279
cyclopentyl 4-[[5-[3-[1-(2-methylprop-1-enoxy)ethoxyamino]-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]piperidine-4-carboxylate
CID 123741652
(E)-N-cyclopentyloxy-3-(4-ethylphenyl)prop-2-enamide
CID 83202117
1-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
CID 87425267
(3-methylcyclopentyl) (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 123605470
(E)-3-[4-[[[(5S,7R)-3-chloro-1-adamantyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 71600457
(2-methylcyclopentyl) (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 123216575
cyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 126698968

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopropane-1-carboxylate?
The IUPAC name of cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopropane-1-carboxylate (CID 46891976) is cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopropane-1-carboxylate?
The canonical SMILES for cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopropane-1-carboxylate is O=C(/C=C/c1ccc(CNC2(C(=O)OC3CCCC3)CC2)cc1)NO.
What is the InChIKey of cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopropane-1-carboxylate?
The InChIKey is ZSJRVNXXSBYISN-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H24N2O4/c22-17(21-24)10-9-14-5-7-15(8-6-14)13-20-19(11-12-19)18(23)25-16-3-1-2-4-16/h5-10,16,20,24H,1-4,11-13H2,(H,21,22)/b10-9+.
What are the key properties of cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopropane-1-carboxylate?
cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopropane-1-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 2.31, 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]cyclopropane-1-carboxylate is sourced from PubChem (CID 46891976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).