tert-butyl 5-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,5-diazaspiro[3.4]octane-2-carboxylate

C20H27N3O4 — CID 122535860

IUPACtert-butyl 5-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,5-diazaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCN2c2ccccc2/C=C/C(=O)NO)C1
InChIInChI=1S/C20H27N3O4/c1-19(2,3)27-18(25)22-13-20(14-22)11-6-12-23(20)16-8-5-4-7-15(16)9-10-17(24)21-26/h4-5,7-10,26H,6,11-14H2,1-3H3,(H,21,24)/b10-9+
InChIKeyQHVBTKLEVQHIDI-MDZDMXLPSA-N
MW373.45 g/mol
LogP2.79
Rot. Bonds3

About tert-butyl 5-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,5-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 5-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,5-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 122535860) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl 5-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,5-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,5-diazaspiro[3.4]octane-2-carboxylate
PubChem CID122535860
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nametert-butyl 5-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,5-diazaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCN2c2ccccc2/C=C/C(=O)NO)C1
InChIInChI=1S/C20H27N3O4/c1-19(2,3)27-18(25)22-13-20(14-22)11-6-12-23(20)16-8-5-4-7-15(16)9-10-17(24)21-26/h4-5,7-10,26H,6,11-14H2,1-3H3,(H,21,24)/b10-9+
InChIKeyQHVBTKLEVQHIDI-MDZDMXLPSA-N
XLogP2.79
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
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

(E)-N-hydroxy-3-[2-[2-(1-methylcyclohexanecarbonyl)-2,5-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide
CID 122514285
(E)-3-[2-(4-formylpiperazin-1-yl)phenyl]-N-hydroxyprop-2-enamide
CID 166920810
tert-butyl 4-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]piperazine-1-carboxylate
CID 68551585
ethane;(E)-3-[2-[4-[[6-(2-fluoropropan-2-yl)-3-pyridinyl]sulfanyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 145156855
tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 89272008
tert-butyl 1-methyl-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 90236843
tert-butyl 1-benzyl-1,6-diazaspiro[3.3]heptane-6-carboxylate;hydrochloride
CID 138109545
(E)-N-hydroxy-3-[2-[4-[2-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]phenyl]prop-2-enamide
CID 145156888
(E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514032
tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 157149578
(E)-3-[2-[4-[2-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122513920
3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 22452127

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,5-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 5-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,5-diazaspiro[3.4]octane-2-carboxylate (CID 122535860) is tert-butyl 5-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,5-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,5-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,5-diazaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCCN2c2ccccc2/C=C/C(=O)NO)C1.
What is the InChIKey of tert-butyl 5-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,5-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is QHVBTKLEVQHIDI-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-19(2,3)27-18(25)22-13-20(14-22)11-6-12-23(20)16-8-5-4-7-15(16)9-10-17(24)21-26/h4-5,7-10,26H,6,11-14H2,1-3H3,(H,21,24)/b10-9+.
What are the key properties of tert-butyl 5-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,5-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl 5-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,5-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,5-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 122535860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).