tert-butyl N-[3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]carbamate

C25H39N3O4 — CID 45108964

IUPACtert-butyl N-[3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OCC(NC(=O)OC(C)(C)C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H39N3O4/c1-24(2,3)31-19-21(26-23(30)32-25(4,5)6)22(29)28-17-15-27(16-18-28)14-10-13-20-11-8-7-9-12-20/h7-13,21H,14-19H2,1-6H3,(H,26,30)/b13-10+
InChIKeyPXKDKWZUGRDIDR-JLHYYAGUSA-N
MW445.60 g/mol
LogP3.55
Rot. Bonds7

About tert-butyl N-[3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]carbamate

tert-butyl N-[3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]carbamate (PubChem CID 45108964) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]carbamate
PubChem CID45108964
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Nametert-butyl N-[3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OCC(NC(=O)OC(C)(C)C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H39N3O4/c1-24(2,3)31-19-21(26-23(30)32-25(4,5)6)22(29)28-17-15-27(16-18-28)14-10-13-20-11-8-7-9-12-20/h7-13,21H,14-19H2,1-6H3,(H,26,30)/b13-10+
InChIKeyPXKDKWZUGRDIDR-JLHYYAGUSA-N
XLogP3.55
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]carbamate (CID 45108964) is tert-butyl N-[3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]carbamate is CC(C)(C)OCC(NC(=O)OC(C)(C)C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]carbamate?
The InChIKey is PXKDKWZUGRDIDR-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-24(2,3)31-19-21(26-23(30)32-25(4,5)6)22(29)28-17-15-27(16-18-28)14-10-13-20-11-8-7-9-12-20/h7-13,21H,14-19H2,1-6H3,(H,26,30)/b13-10+.
What are the key properties of tert-butyl N-[3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]carbamate?
tert-butyl N-[3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]carbamate has a molecular weight of 445.60 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 45108964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).