tert-butyl 4-[6-[(2-methylphenyl)carbamoyloxy]-3-pyridinyl]-3,5-dioxopiperazine-1-carboxylate

C22H24N4O6 — CID 69468584

IUPACtert-butyl 4-[6-[(2-methylphenyl)carbamoyloxy]-3-pyridinyl]-3,5-dioxopiperazine-1-carboxylate
SMILESCc1ccccc1NC(=O)Oc1ccc(N2C(=O)CN(C(=O)OC(C)(C)C)CC2=O)cn1
InChIInChI=1S/C22H24N4O6/c1-14-7-5-6-8-16(14)24-20(29)31-17-10-9-15(11-23-17)26-18(27)12-25(13-19(26)28)21(30)32-22(2,3)4/h5-11H,12-13H2,1-4H3,(H,24,29)
InChIKeyHZGSXDICQXZYAL-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl 4-[6-[(2-methylphenyl)carbamoyloxy]-3-pyridinyl]-3,5-dioxopiperazine-1-carboxylate

tert-butyl 4-[6-[(2-methylphenyl)carbamoyloxy]-3-pyridinyl]-3,5-dioxopiperazine-1-carboxylate (PubChem CID 69468584) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is tert-butyl 4-[6-[(2-methylphenyl)carbamoyloxy]-3-pyridinyl]-3,5-dioxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(2-methylphenyl)carbamoyloxy]-3-pyridinyl]-3,5-dioxopiperazine-1-carboxylate
PubChem CID69468584
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Nametert-butyl 4-[6-[(2-methylphenyl)carbamoyloxy]-3-pyridinyl]-3,5-dioxopiperazine-1-carboxylate
SMILESCc1ccccc1NC(=O)Oc1ccc(N2C(=O)CN(C(=O)OC(C)(C)C)CC2=O)cn1
InChIInChI=1S/C22H24N4O6/c1-14-7-5-6-8-16(14)24-20(29)31-17-10-9-15(11-23-17)26-18(27)12-25(13-19(26)28)21(30)32-22(2,3)4/h5-11H,12-13H2,1-4H3,(H,24,29)
InChIKeyHZGSXDICQXZYAL-UHFFFAOYSA-N
XLogP3.11
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

pyridin-2-yl N-(2-methylphenyl)carbamate
CID 5062913
tert-butyl 4-[(2-methylphenyl)carbamothioylamino]piperazine-1-carboxylate
CID 53273933
tert-butyl 4-hydroxy-2-[(2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 23931436
tert-butyl N-[(2R)-4-(2-methylanilino)-4-oxobutan-2-yl]carbamate
CID 95781912
3-[(5-chloro-2-pyridinyl)oxy]-N-(2-methylphenyl)azetidine-1-carboxamide
CID 122248522
2-[3-(2-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142226
(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 15817683
tert-butyl N-[2-(2-methylphenyl)phenyl]carbamate
CID 22288328
tert-butyl N-[2-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]carbamate
CID 142869168
tert-butyl (3E,5E)-3,5-bis[(2,6-dimethylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 162395339
tert-butyl 3-(1-phenylethylidene)azetidine-1-carboxylate
CID 156785803
tert-butyl 8-(6-amino-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 170040628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(2-methylphenyl)carbamoyloxy]-3-pyridinyl]-3,5-dioxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(2-methylphenyl)carbamoyloxy]-3-pyridinyl]-3,5-dioxopiperazine-1-carboxylate (CID 69468584) is tert-butyl 4-[6-[(2-methylphenyl)carbamoyloxy]-3-pyridinyl]-3,5-dioxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(2-methylphenyl)carbamoyloxy]-3-pyridinyl]-3,5-dioxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(2-methylphenyl)carbamoyloxy]-3-pyridinyl]-3,5-dioxopiperazine-1-carboxylate is Cc1ccccc1NC(=O)Oc1ccc(N2C(=O)CN(C(=O)OC(C)(C)C)CC2=O)cn1.
What is the InChIKey of tert-butyl 4-[6-[(2-methylphenyl)carbamoyloxy]-3-pyridinyl]-3,5-dioxopiperazine-1-carboxylate?
The InChIKey is HZGSXDICQXZYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-14-7-5-6-8-16(14)24-20(29)31-17-10-9-15(11-23-17)26-18(27)12-25(13-19(26)28)21(30)32-22(2,3)4/h5-11H,12-13H2,1-4H3,(H,24,29).
What are the key properties of tert-butyl 4-[6-[(2-methylphenyl)carbamoyloxy]-3-pyridinyl]-3,5-dioxopiperazine-1-carboxylate?
tert-butyl 4-[6-[(2-methylphenyl)carbamoyloxy]-3-pyridinyl]-3,5-dioxopiperazine-1-carboxylate has a molecular weight of 440.46 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(2-methylphenyl)carbamoyloxy]-3-pyridinyl]-3,5-dioxopiperazine-1-carboxylate is sourced from PubChem (CID 69468584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).