tert-butyl 3-[3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-methyl-5-oxopentyl]phenyl]benzoate

C32H37NO6 — CID 146262449

IUPACtert-butyl 3-[3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-methyl-5-oxopentyl]phenyl]benzoate
SMILESCC(=O)Oc1ccc(CONC(=O)CCC(C)Cc2cccc(-c3cccc(C(=O)OC(C)(C)C)c3)c2)cc1
InChIInChI=1S/C32H37NO6/c1-22(12-17-30(35)33-37-21-24-13-15-29(16-14-24)38-23(2)34)18-25-8-6-9-26(19-25)27-10-7-11-28(20-27)31(36)39-32(3,4)5/h6-11,13-16,19-20,22H,12,17-18,21H2,1-5H3,(H,33,35)
InChIKeyNRXUTCWTNILRKX-UHFFFAOYSA-N
MW531.65 g/mol
LogP6.44
Rot. Bonds11

About tert-butyl 3-[3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-methyl-5-oxopentyl]phenyl]benzoate

tert-butyl 3-[3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-methyl-5-oxopentyl]phenyl]benzoate (PubChem CID 146262449) has the molecular formula C32H37NO6 and a molecular weight of 531.65 g/mol. Its IUPAC name is tert-butyl 3-[3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-methyl-5-oxopentyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-methyl-5-oxopentyl]phenyl]benzoate
PubChem CID146262449
Molecular FormulaC32H37NO6
Molecular Weight531.65 g/mol
Exact Mass531.26
IUPAC Nametert-butyl 3-[3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-methyl-5-oxopentyl]phenyl]benzoate
SMILESCC(=O)Oc1ccc(CONC(=O)CCC(C)Cc2cccc(-c3cccc(C(=O)OC(C)(C)C)c3)c2)cc1
InChIInChI=1S/C32H37NO6/c1-22(12-17-30(35)33-37-21-24-13-15-29(16-14-24)38-23(2)34)18-25-8-6-9-26(19-25)27-10-7-11-28(20-27)31(36)39-32(3,4)5/h6-11,13-16,19-20,22H,12,17-18,21H2,1-5H3,(H,33,35)
InChIKeyNRXUTCWTNILRKX-UHFFFAOYSA-N
XLogP6.44
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-acetyloxyphenyl)methoxyamino]-2-[[3-(3-acetylphenyl)phenyl]methyl]-5-oxopentanoic acid
CID 159164134
3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid
CID 134533307
tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate
CID 146262514
tert-butyl 3-[3-(bromomethyl)phenyl]benzoate
CID 10688979
tert-butyl azulene-5-carboxylate
CID 67371592
5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid
CID 134523933
tert-butyl 3-[(2S)-2-iodopropyl]benzoate
CID 166445385
butan-2-yl 3-(4-acetyloxyphenyl)benzoate
CID 2891518
4-[5-(acetyloxyamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoic acid
CID 134524156
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid
CID 134523914
(4-methoxyphenyl)methyl 3-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]benzoate
CID 139886113
5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[[4-(propan-2-yloxycarbonyloxymethoxycarbonyl)phenyl]methyl]pentanoic acid;5-[[4-(2-methylpropanoyloxy)phenyl]methoxyamino]-2-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxopentanoic acid
CID 160520849

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-methyl-5-oxopentyl]phenyl]benzoate?
The IUPAC name of tert-butyl 3-[3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-methyl-5-oxopentyl]phenyl]benzoate (CID 146262449) is tert-butyl 3-[3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-methyl-5-oxopentyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 3-[3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-methyl-5-oxopentyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 3-[3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-methyl-5-oxopentyl]phenyl]benzoate is CC(=O)Oc1ccc(CONC(=O)CCC(C)Cc2cccc(-c3cccc(C(=O)OC(C)(C)C)c3)c2)cc1.
What is the InChIKey of tert-butyl 3-[3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-methyl-5-oxopentyl]phenyl]benzoate?
The InChIKey is NRXUTCWTNILRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO6/c1-22(12-17-30(35)33-37-21-24-13-15-29(16-14-24)38-23(2)34)18-25-8-6-9-26(19-25)27-10-7-11-28(20-27)31(36)39-32(3,4)5/h6-11,13-16,19-20,22H,12,17-18,21H2,1-5H3,(H,33,35).
What are the key properties of tert-butyl 3-[3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-methyl-5-oxopentyl]phenyl]benzoate?
tert-butyl 3-[3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-methyl-5-oxopentyl]phenyl]benzoate has a molecular weight of 531.65 g/mol, XLogP of 6.44, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-methyl-5-oxopentyl]phenyl]benzoate is sourced from PubChem (CID 146262449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).