tert-butyl 4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3-methylazetidin-3-yl]piperazine-1-carboxylate

C24H34N4O4 — CID 177364649

IUPACtert-butyl 4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3-methylazetidin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2(C)CN(c3ccc(C4CCC(=O)NC4=O)cc3)C2)CC1
InChIInChI=1S/C24H34N4O4/c1-23(2,3)32-22(31)26-11-13-28(14-12-26)24(4)15-27(16-24)18-7-5-17(6-8-18)19-9-10-20(29)25-21(19)30/h5-8,19H,9-16H2,1-4H3,(H,25,29,30)
InChIKeyWNMWFQDHHPZFIG-UHFFFAOYSA-N
MW442.56 g/mol
LogP2.34
Rot. Bonds3

About tert-butyl 4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3-methylazetidin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3-methylazetidin-3-yl]piperazine-1-carboxylate (PubChem CID 177364649) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3-methylazetidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3-methylazetidin-3-yl]piperazine-1-carboxylate
PubChem CID177364649
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Nametert-butyl 4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3-methylazetidin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2(C)CN(c3ccc(C4CCC(=O)NC4=O)cc3)C2)CC1
InChIInChI=1S/C24H34N4O4/c1-23(2,3)32-22(31)26-11-13-28(14-12-26)24(4)15-27(16-24)18-7-5-17(6-8-18)19-9-10-20(29)25-21(19)30/h5-8,19H,9-16H2,1-4H3,(H,25,29,30)
InChIKeyWNMWFQDHHPZFIG-UHFFFAOYSA-N
XLogP2.34
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 170979463
tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 178005256
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate
CID 170979417
tert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 164540869
tert-butyl 4-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 166113298
tert-butyl 4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-1-yl]piperidine-1-carboxylate
CID 177362869
tert-butyl 6-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979336
tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166113222
tert-butyl 2-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetate
CID 172630454
tert-butyl 3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propanoate
CID 166947699
tert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 167190323
tert-butyl N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
CID 170737838

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3-methylazetidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3-methylazetidin-3-yl]piperazine-1-carboxylate (CID 177364649) is tert-butyl 4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3-methylazetidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3-methylazetidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3-methylazetidin-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2(C)CN(c3ccc(C4CCC(=O)NC4=O)cc3)C2)CC1.
What is the InChIKey of tert-butyl 4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3-methylazetidin-3-yl]piperazine-1-carboxylate?
The InChIKey is WNMWFQDHHPZFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-23(2,3)32-22(31)26-11-13-28(14-12-26)24(4)15-27(16-24)18-7-5-17(6-8-18)19-9-10-20(29)25-21(19)30/h5-8,19H,9-16H2,1-4H3,(H,25,29,30).
What are the key properties of tert-butyl 4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3-methylazetidin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3-methylazetidin-3-yl]piperazine-1-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3-methylazetidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 177364649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).