tert-butyl N-[1-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]methyl]piperidin-4-yl]carbamate

C25H38N4O5 — CID 87256122

IUPACtert-butyl N-[1-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2cc(N3CCC(=O)NC3=O)cc(C(C)(C)C)c2O)CC1
InChIInChI=1S/C25H38N4O5/c1-24(2,3)19-14-18(29-12-9-20(30)27-22(29)32)13-16(21(19)31)15-28-10-7-17(8-11-28)26-23(33)34-25(4,5)6/h13-14,17,31H,7-12,15H2,1-6H3,(H,26,33)(H,27,30,32)
InChIKeyZDXJVTKHHMIIFE-UHFFFAOYSA-N
MW474.60 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl N-[1-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]methyl]piperidin-4-yl]carbamate (PubChem CID 87256122) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]methyl]piperidin-4-yl]carbamate
PubChem CID87256122
Molecular FormulaC25H38N4O5
Molecular Weight474.60 g/mol
Exact Mass474.28
IUPAC Nametert-butyl N-[1-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2cc(N3CCC(=O)NC3=O)cc(C(C)(C)C)c2O)CC1
InChIInChI=1S/C25H38N4O5/c1-24(2,3)19-14-18(29-12-9-20(30)27-22(29)32)13-16(21(19)31)15-28-10-7-17(8-11-28)26-23(33)34-25(4,5)6/h13-14,17,31H,7-12,15H2,1-6H3,(H,26,33)(H,27,30,32)
InChIKeyZDXJVTKHHMIIFE-UHFFFAOYSA-N
XLogP3.63
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]methyl]piperidin-4-yl]carbamate (CID 87256122) is tert-butyl N-[1-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2cc(N3CCC(=O)NC3=O)cc(C(C)(C)C)c2O)CC1.
What is the InChIKey of tert-butyl N-[1-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]methyl]piperidin-4-yl]carbamate?
The InChIKey is ZDXJVTKHHMIIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O5/c1-24(2,3)19-14-18(29-12-9-20(30)27-22(29)32)13-16(21(19)31)15-28-10-7-17(8-11-28)26-23(33)34-25(4,5)6/h13-14,17,31H,7-12,15H2,1-6H3,(H,26,33)(H,27,30,32).
What are the key properties of tert-butyl N-[1-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]methyl]piperidin-4-yl]carbamate has a molecular weight of 474.60 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 87256122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).