tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate

C23H28N2O5 — CID 25179118

IUPACtert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C23H28N2O5/c1-22(2,3)29-19(26)15-7-11-17(12-8-15)24-21(28)25-18-13-9-16(10-14-18)20(27)30-23(4,5)6/h7-14H,1-6H3,(H2,24,25,28)
InChIKeyASQCZWWTQPITLT-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.24
Rot. Bonds4

About tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate

tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate (PubChem CID 25179118) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
PubChem CID25179118
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Nametert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C23H28N2O5/c1-22(2,3)29-19(26)15-7-11-17(12-8-15)24-21(28)25-18-13-9-16(10-14-18)20(27)30-23(4,5)6/h7-14H,1-6H3,(H2,24,25,28)
InChIKeyASQCZWWTQPITLT-UHFFFAOYSA-N
XLogP5.24
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate with MolForge

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Related Compounds

tert-butyl 4-(hydroxyamino)benzoate
CID 45089836
4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzoyl]amino]benzoic acid
CID 155124786
methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate
CID 166845681
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-formamidobenzoate
CID 22291289
tert-butyl 4-(hydroxycarbamoyl)benzoate
CID 164566523
bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
tert-butyl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545502
tert-butyl 4-(benzylamino)benzoate
CID 67130530
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
methyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 2402760

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate?
The IUPAC name of tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate (CID 25179118) is tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate.
What is the SMILES notation for tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate?
The canonical SMILES for tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate is CC(C)(C)OC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate?
The InChIKey is ASQCZWWTQPITLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-22(2,3)29-19(26)15-7-11-17(12-8-15)24-21(28)25-18-13-9-16(10-14-18)20(27)30-23(4,5)6/h7-14H,1-6H3,(H2,24,25,28).
What are the key properties of tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate?
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate has a molecular weight of 412.49 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 25179118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).