tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate

C19H26N2O5 — CID 15539053

IUPACtert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)OC(C)(C)C)c(/C=C/C=O)c1
InChIInChI=1S/C19H26N2O5/c1-18(2,3)25-16(23)20-14-9-10-15(13(12-14)8-7-11-22)21-17(24)26-19(4,5)6/h7-12H,1-6H3,(H,20,23)(H,21,24)/b8-7+
InChIKeyOAEBMLUHDTZRIO-BQYQJAHWSA-N
MW362.43 g/mol
LogP4.59
Rot. Bonds4

About tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate

tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate (PubChem CID 15539053) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate
PubChem CID15539053
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Nametert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)OC(C)(C)C)c(/C=C/C=O)c1
InChIInChI=1S/C19H26N2O5/c1-18(2,3)25-16(23)20-14-9-10-15(13(12-14)8-7-11-22)21-17(24)26-19(4,5)6/h7-12H,1-6H3,(H,20,23)(H,21,24)/b8-7+
InChIKeyOAEBMLUHDTZRIO-BQYQJAHWSA-N
XLogP4.59
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-(4-formyl-3-methylphenyl)carbamate
CID 84797413
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-[4-acetamido-3-(trifluoromethyl)phenyl]carbamate
CID 56827231
tert-butyl N-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 142561711
tert-butyl N-(2-formyl-4-nitrophenyl)carbamate
CID 123945071
tert-butyl N-[2-[(phenylhydrazinylidene)methyl]-4-(trifluoromethoxy)phenyl]carbamate
CID 169383993
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
tert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate
CID 12067432

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate (CID 15539053) is tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NC(=O)OC(C)(C)C)c(/C=C/C=O)c1.
What is the InChIKey of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate?
The InChIKey is OAEBMLUHDTZRIO-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-18(2,3)25-16(23)20-14-9-10-15(13(12-14)8-7-11-22)21-17(24)26-19(4,5)6/h7-12H,1-6H3,(H,20,23)(H,21,24)/b8-7+.
What are the key properties of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate?
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate has a molecular weight of 362.43 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate is sourced from PubChem (CID 15539053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).