tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate

C24H29NO5 — CID 146262514

IUPACtert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate
SMILESCC(CCC(=O)NOC(=O)c1ccccc1)Cc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H29NO5/c1-17(13-14-21(26)25-30-23(28)19-10-6-5-7-11-19)15-18-9-8-12-20(16-18)22(27)29-24(2,3)4/h5-12,16-17H,13-15H2,1-4H3,(H,25,26)
InChIKeyPYQJDXSHKPGZOI-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.49
Rot. Bonds7

About tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate

tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate (PubChem CID 146262514) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate
PubChem CID146262514
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Nametert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate
SMILESCC(CCC(=O)NOC(=O)c1ccccc1)Cc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H29NO5/c1-17(13-14-21(26)25-30-23(28)19-10-6-5-7-11-19)15-18-9-8-12-20(16-18)22(27)29-24(2,3)4/h5-12,16-17H,13-15H2,1-4H3,(H,25,26)
InChIKeyPYQJDXSHKPGZOI-UHFFFAOYSA-N
XLogP4.49
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid
CID 134523933
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid
CID 134523914
tert-butyl 3-[(2S)-2-iodopropyl]benzoate
CID 166445385
tert-butyl 3-[3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-methyl-5-oxopentyl]phenyl]benzoate
CID 146262449
3-[5-(2,2-dimethylpropanoyloxyamino)-2-formyl-5-oxopentyl]benzoic acid
CID 170126873
tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 168915326
CID 162139404
CID 162139404
tert-butyl 3-[3-(methoxyamino)-3-oxopropyl]benzoate;ethane;isoindole-1,3-dione
CID 168915418
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 14334485
3-[2-formyl-5-oxo-5-(propanoyloxyamino)pentyl]benzoic acid
CID 134533353
3-[2-(carboxymethyl)-5-oxo-5-(propan-2-ylcarbamoyloxyamino)pentyl]benzoic acid
CID 177245283
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate?
The IUPAC name of tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate (CID 146262514) is tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate.
What is the SMILES notation for tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate?
The canonical SMILES for tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate is CC(CCC(=O)NOC(=O)c1ccccc1)Cc1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate?
The InChIKey is PYQJDXSHKPGZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-17(13-14-21(26)25-30-23(28)19-10-6-5-7-11-19)15-18-9-8-12-20(16-18)22(27)29-24(2,3)4/h5-12,16-17H,13-15H2,1-4H3,(H,25,26).
What are the key properties of tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate?
tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate has a molecular weight of 411.50 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate is sourced from PubChem (CID 146262514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).