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

C21H29N3O4 — CID 170979417

IUPACtert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate
SMILESCc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1C1CCC(=O)NC1=O
InChIInChI=1S/C21H29N3O4/c1-14-5-6-15(13-17(14)16-7-8-18(25)22-19(16)26)23-9-11-24(12-10-23)20(27)28-21(2,3)4/h5-6,13,16H,7-12H2,1-4H3,(H,22,25,26)
InChIKeyMMLKUKFBUSYPSK-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.57
Rot. Bonds2

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

tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate (PubChem CID 170979417) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate
PubChem CID170979417
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nametert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate
SMILESCc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1C1CCC(=O)NC1=O
InChIInChI=1S/C21H29N3O4/c1-14-5-6-15(13-17(14)16-7-8-18(25)22-19(16)26)23-9-11-24(12-10-23)20(27)28-21(2,3)4/h5-6,13,16H,7-12H2,1-4H3,(H,22,25,26)
InChIKeyMMLKUKFBUSYPSK-UHFFFAOYSA-N
XLogP2.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3-methylazetidin-3-yl]piperazine-1-carboxylate
CID 177364649
tert-butyl 4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazine-1-carboxylate
CID 146573080
tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 170979463
tert-butyl 4-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 166113298
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazine-1-carboxylate
CID 155438203
tert-butyl 4-(3,4-diformylphenyl)piperazine-1-carboxylate;3-(dimethylamino)piperidine-2,6-dione
CID 178099863
tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 178005256
tert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 167190323
tert-butyl 4-[2-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate;ethane
CID 178160748
tert-butyl 6-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979336
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate
CID 177017220
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate (CID 170979417) is tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate is Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1C1CCC(=O)NC1=O.
What is the InChIKey of tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate?
The InChIKey is MMLKUKFBUSYPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-14-5-6-15(13-17(14)16-7-8-18(25)22-19(16)26)23-9-11-24(12-10-23)20(27)28-21(2,3)4/h5-6,13,16H,7-12H2,1-4H3,(H,22,25,26).
What are the key properties of tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 170979417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).