tert-butyl N-[[3-[(2,4-dioxocyclohexyl)carbamoyl]-4-[(E)-2-methoxyethenyl]phenyl]methyl]carbamate

C22H28N2O6 — CID 158499446

IUPACtert-butyl N-[[3-[(2,4-dioxocyclohexyl)carbamoyl]-4-[(E)-2-methoxyethenyl]phenyl]methyl]carbamate
SMILESCO/C=C/c1ccc(CNC(=O)OC(C)(C)C)cc1C(=O)NC1CCC(=O)CC1=O
InChIInChI=1S/C22H28N2O6/c1-22(2,3)30-21(28)23-13-14-5-6-15(9-10-29-4)17(11-14)20(27)24-18-8-7-16(25)12-19(18)26/h5-6,9-11,18H,7-8,12-13H2,1-4H3,(H,23,28)(H,24,27)/b10-9+
InChIKeyZNKCGIBDWUTNEZ-MDZDMXLPSA-N
MW416.47 g/mol
LogP2.75
Rot. Bonds6

About tert-butyl N-[[3-[(2,4-dioxocyclohexyl)carbamoyl]-4-[(E)-2-methoxyethenyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[(2,4-dioxocyclohexyl)carbamoyl]-4-[(E)-2-methoxyethenyl]phenyl]methyl]carbamate (PubChem CID 158499446) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is tert-butyl N-[[3-[(2,4-dioxocyclohexyl)carbamoyl]-4-[(E)-2-methoxyethenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(2,4-dioxocyclohexyl)carbamoyl]-4-[(E)-2-methoxyethenyl]phenyl]methyl]carbamate
PubChem CID158499446
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Nametert-butyl N-[[3-[(2,4-dioxocyclohexyl)carbamoyl]-4-[(E)-2-methoxyethenyl]phenyl]methyl]carbamate
SMILESCO/C=C/c1ccc(CNC(=O)OC(C)(C)C)cc1C(=O)NC1CCC(=O)CC1=O
InChIInChI=1S/C22H28N2O6/c1-22(2,3)30-21(28)23-13-14-5-6-15(9-10-29-4)17(11-14)20(27)24-18-8-7-16(25)12-19(18)26/h5-6,9-11,18H,7-8,12-13H2,1-4H3,(H,23,28)(H,24,27)/b10-9+
InChIKeyZNKCGIBDWUTNEZ-MDZDMXLPSA-N
XLogP2.75
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl N-[[3-[(2,4-dioxocyclohexyl)carbamoyl]-4-[(E)-2-methoxyethenyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 146403824
methyl 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 146418020
tert-butyl N-[[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-nitrophenyl]methyl]carbamate
CID 172602571
methyl (2R,4S)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 67690889
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen
CID 143920464
tert-butyl N-[(2-methylindazol-5-yl)methyl]carbamate
CID 155896192
(2,5-dioxopyrrolidin-1-yl) (E)-3-[2-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
CID 118656743
(2S,4R)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 18652975
tert-butyl N-[[4-(bicyclo[2.2.2]octane-1-carbonylamino)phenyl]methyl]carbamate
CID 175843419
methyl N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]carbamate
CID 110465113
tert-butyl N-[[3-[[[(2R)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 66985849

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(2,4-dioxocyclohexyl)carbamoyl]-4-[(E)-2-methoxyethenyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(2,4-dioxocyclohexyl)carbamoyl]-4-[(E)-2-methoxyethenyl]phenyl]methyl]carbamate (CID 158499446) is tert-butyl N-[[3-[(2,4-dioxocyclohexyl)carbamoyl]-4-[(E)-2-methoxyethenyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(2,4-dioxocyclohexyl)carbamoyl]-4-[(E)-2-methoxyethenyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(2,4-dioxocyclohexyl)carbamoyl]-4-[(E)-2-methoxyethenyl]phenyl]methyl]carbamate is CO/C=C/c1ccc(CNC(=O)OC(C)(C)C)cc1C(=O)NC1CCC(=O)CC1=O.
What is the InChIKey of tert-butyl N-[[3-[(2,4-dioxocyclohexyl)carbamoyl]-4-[(E)-2-methoxyethenyl]phenyl]methyl]carbamate?
The InChIKey is ZNKCGIBDWUTNEZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-22(2,3)30-21(28)23-13-14-5-6-15(9-10-29-4)17(11-14)20(27)24-18-8-7-16(25)12-19(18)26/h5-6,9-11,18H,7-8,12-13H2,1-4H3,(H,23,28)(H,24,27)/b10-9+.
What are the key properties of tert-butyl N-[[3-[(2,4-dioxocyclohexyl)carbamoyl]-4-[(E)-2-methoxyethenyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[(2,4-dioxocyclohexyl)carbamoyl]-4-[(E)-2-methoxyethenyl]phenyl]methyl]carbamate has a molecular weight of 416.47 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(2,4-dioxocyclohexyl)carbamoyl]-4-[(E)-2-methoxyethenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 158499446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).