tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C22H25N3O6 — CID 156508255

IUPACtert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc3c(c2)oc(=O)n3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C22H25N3O6/c1-22(2,3)31-20(28)24-10-8-13(9-11-24)14-4-5-15-17(12-14)30-21(29)25(15)16-6-7-18(26)23-19(16)27/h4-5,8,12,16H,6-7,9-11H2,1-3H3,(H,23,26,27)
InChIKeyQYQWUWIGYTUNNH-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.60
Rot. Bonds2

About tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 156508255) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID156508255
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Nametert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc3c(c2)oc(=O)n3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C22H25N3O6/c1-22(2,3)31-20(28)24-10-8-13(9-11-24)14-4-5-15-17(12-14)30-21(29)25(15)16-6-7-18(26)23-19(16)27/h4-5,8,12,16H,6-7,9-11H2,1-3H3,(H,23,26,27)
InChIKeyQYQWUWIGYTUNNH-UHFFFAOYSA-N
XLogP2.60
TPSA110.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167470539
tert-butyl (E)-3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]prop-2-enoate
CID 177301843
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167471187
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate
CID 170978800
3-(6-methylsulfanyl-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 155484473
3-[6-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 156858542
3-(6-amino-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 170777922
(3S)-3-[6-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione;molecular hydrogen
CID 163252926
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazine-1-carboxylate
CID 155438203
tert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176913239

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 156508255) is tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc3c(c2)oc(=O)n3C2CCC(=O)NC2=O)CC1.
What is the InChIKey of tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QYQWUWIGYTUNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-22(2,3)31-20(28)24-10-8-13(9-11-24)14-4-5-15-17(12-14)30-21(29)25(15)16-6-7-18(26)23-19(16)27/h4-5,8,12,16H,6-7,9-11H2,1-3H3,(H,23,26,27).
What are the key properties of tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 156508255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).