tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]ethyl]benzoate

C27H35NO6 — CID 90281999

IUPACtert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]ethyl]benzoate
SMILESCC(C)(C)OC(=O)CN(CCc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H35NO6/c1-26(2,3)33-23(29)18-28(25(31)32-19-21-10-8-7-9-11-21)17-16-20-12-14-22(15-13-20)24(30)34-27(4,5)6/h7-15H,16-19H2,1-6H3
InChIKeyYIOJLRHLSZLXAX-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.16
Rot. Bonds8

About tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]ethyl]benzoate

tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]ethyl]benzoate (PubChem CID 90281999) has the molecular formula C27H35NO6 and a molecular weight of 469.58 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]ethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]ethyl]benzoate
PubChem CID90281999
Molecular FormulaC27H35NO6
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC Nametert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]ethyl]benzoate
SMILESCC(C)(C)OC(=O)CN(CCc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H35NO6/c1-26(2,3)33-23(29)18-28(25(31)32-19-21-10-8-7-9-11-21)17-16-20-12-14-22(15-13-20)24(30)34-27(4,5)6/h7-15H,16-19H2,1-6H3
InChIKeyYIOJLRHLSZLXAX-UHFFFAOYSA-N
XLogP5.16
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[2-[2-[(2-oxo-2-phenylmethoxyethyl)-phenylmethoxycarbonylamino]ethoxy]ethoxy]ethyl]amino]acetate
CID 11104280
benzyl N-(2-phenylethyl)-N-propylcarbamate
CID 141214561
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid
CID 156817821
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate
CID 67186842
benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 135337820
[methyl(phenylmethoxycarbonyl)amino]methyl benzoate
CID 143845150
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
tert-butyl 2-[benzoyl(methyl)amino]acetate
CID 78991310
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]ethyl]benzoate?
The IUPAC name of tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]ethyl]benzoate (CID 90281999) is tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]ethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]ethyl]benzoate?
The canonical SMILES for tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]ethyl]benzoate is CC(C)(C)OC(=O)CN(CCc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]ethyl]benzoate?
The InChIKey is YIOJLRHLSZLXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO6/c1-26(2,3)33-23(29)18-28(25(31)32-19-21-10-8-7-9-11-21)17-16-20-12-14-22(15-13-20)24(30)34-27(4,5)6/h7-15H,16-19H2,1-6H3.
What are the key properties of tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]ethyl]benzoate?
tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]ethyl]benzoate has a molecular weight of 469.58 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]ethyl]benzoate is sourced from PubChem (CID 90281999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).