tert-butyl N-[(E)-3-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]phenyl]prop-2-enyl]carbamate

C21H27N3O5 — CID 171809365

IUPACtert-butyl N-[(E)-3-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]phenyl]prop-2-enyl]carbamate
SMILESCN(C(=O)c1cccc(/C=C/CNC(=O)OC(C)(C)C)c1)C1CCC(=O)NC1=O
InChIInChI=1S/C21H27N3O5/c1-21(2,3)29-20(28)22-12-6-8-14-7-5-9-15(13-14)19(27)24(4)16-10-11-17(25)23-18(16)26/h5-9,13,16H,10-12H2,1-4H3,(H,22,28)(H,23,25,26)/b8-6+
InChIKeySUSKOLTUCHKVJM-SOFGYWHQSA-N
MW401.46 g/mol
LogP2.10
Rot. Bonds5

About tert-butyl N-[(E)-3-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]phenyl]prop-2-enyl]carbamate

tert-butyl N-[(E)-3-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]phenyl]prop-2-enyl]carbamate (PubChem CID 171809365) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]phenyl]prop-2-enyl]carbamate
PubChem CID171809365
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Nametert-butyl N-[(E)-3-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]phenyl]prop-2-enyl]carbamate
SMILESCN(C(=O)c1cccc(/C=C/CNC(=O)OC(C)(C)C)c1)C1CCC(=O)NC1=O
InChIInChI=1S/C21H27N3O5/c1-21(2,3)29-20(28)22-12-6-8-14-7-5-9-15(13-14)19(27)24(4)16-10-11-17(25)23-18(16)26/h5-9,13,16H,10-12H2,1-4H3,(H,22,28)(H,23,25,26)/b8-6+
InChIKeySUSKOLTUCHKVJM-SOFGYWHQSA-N
XLogP2.10
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 171809039
tert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate
CID 169467804
tert-butyl N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]prop-2-enyl]carbamate
CID 177280230
tert-butyl N-[3-[3-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate
CID 169468204
methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate
CID 169468041
tert-butyl N-[3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enyl]carbamate
CID 169468254
tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate
CID 169467521
tert-butyl 3-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]propanoate
CID 166855337
tert-butyl N-[(E)-3-[3-(cyclohexylsulfamoyl)phenyl]prop-2-enyl]carbamate
CID 59280950
tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599
N,N-dimethyl-3-[3-(methylamino)prop-1-enyl]benzamide
CID 169474233
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]phenyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]phenyl]prop-2-enyl]carbamate (CID 171809365) is tert-butyl N-[(E)-3-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]phenyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]phenyl]prop-2-enyl]carbamate is CN(C(=O)c1cccc(/C=C/CNC(=O)OC(C)(C)C)c1)C1CCC(=O)NC1=O.
What is the InChIKey of tert-butyl N-[(E)-3-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]phenyl]prop-2-enyl]carbamate?
The InChIKey is SUSKOLTUCHKVJM-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-21(2,3)29-20(28)22-12-6-8-14-7-5-9-15(13-14)19(27)24(4)16-10-11-17(25)23-18(16)26/h5-9,13,16H,10-12H2,1-4H3,(H,22,28)(H,23,25,26)/b8-6+.
What are the key properties of tert-butyl N-[(E)-3-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]phenyl]prop-2-enyl]carbamate?
tert-butyl N-[(E)-3-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]phenyl]prop-2-enyl]carbamate has a molecular weight of 401.46 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 171809365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).