[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 4-tert-butylbenzoate

C26H33NO6 — CID 66675139

IUPAC[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCOC(=O)N(CC(=O)OCc2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C26H33NO6/c1-25(2,3)21-14-12-20(13-15-21)23(29)32-18-33-24(30)27(26(4,5)6)16-22(28)31-17-19-10-8-7-9-11-19/h7-15H,16-18H2,1-6H3
InChIKeyUEQGAHXEVWZJGH-UHFFFAOYSA-N
MW455.55 g/mol
LogP5.08
Rot. Bonds7

About [tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 4-tert-butylbenzoate

[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 4-tert-butylbenzoate (PubChem CID 66675139) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is [tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 4-tert-butylbenzoate
PubChem CID66675139
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCOC(=O)N(CC(=O)OCc2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C26H33NO6/c1-25(2,3)21-14-12-20(13-15-21)23(29)32-18-33-24(30)27(26(4,5)6)16-22(28)31-17-19-10-8-7-9-11-19/h7-15H,16-18H2,1-6H3
InChIKeyUEQGAHXEVWZJGH-UHFFFAOYSA-N
XLogP5.08
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 2,2-diphenylacetate
CID 66674674
[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate
CID 66674601
iodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate
CID 54194877
2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid
CID 91580702
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
(4-tert-butylphenyl)methyl 4-carbamoylbenzoate
CID 30799344
[2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7891947
2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methylpyridine-4-carboxylic acid
CID 91096514
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methyl-4-phenylbenzoic acid
CID 90876909
[(4-tert-butylbenzoyl)-phenylmethoxyamino] 4-tert-butylbenzoate
CID 24848461

Frequently Asked Questions

What is the IUPAC name of [tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 4-tert-butylbenzoate?
The IUPAC name of [tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 4-tert-butylbenzoate (CID 66675139) is [tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 4-tert-butylbenzoate.
What is the SMILES notation for [tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 4-tert-butylbenzoate?
The canonical SMILES for [tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCOC(=O)N(CC(=O)OCc2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of [tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 4-tert-butylbenzoate?
The InChIKey is UEQGAHXEVWZJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO6/c1-25(2,3)21-14-12-20(13-15-21)23(29)32-18-33-24(30)27(26(4,5)6)16-22(28)31-17-19-10-8-7-9-11-19/h7-15H,16-18H2,1-6H3.
What are the key properties of [tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 4-tert-butylbenzoate?
[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 4-tert-butylbenzoate has a molecular weight of 455.55 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 4-tert-butylbenzoate is sourced from PubChem (CID 66675139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).