tert-butyl N-[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]carbamate

C22H22N2O5 — CID 158099480

IUPACtert-butyl N-[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(ccc3occ([C@H]4CCC(=O)NC4=O)c32)c1
InChIInChI=1S/C22H22N2O5/c1-22(2,3)29-21(27)23-13-5-6-14-12(10-13)4-8-17-19(14)16(11-28-17)15-7-9-18(25)24-20(15)26/h4-6,8,10-11,15H,7,9H2,1-3H3,(H,23,27)(H,24,25,26)/t15-/m1/s1
InChIKeyNVVMJLJQVMDICT-OAHLLOKOSA-N
MW394.43 g/mol
LogP4.45
Rot. Bonds2

About tert-butyl N-[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]carbamate

tert-butyl N-[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]carbamate (PubChem CID 158099480) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is tert-butyl N-[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]carbamate
PubChem CID158099480
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Nametert-butyl N-[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(ccc3occ([C@H]4CCC(=O)NC4=O)c32)c1
InChIInChI=1S/C22H22N2O5/c1-22(2,3)29-21(27)23-13-5-6-14-12(10-13)4-8-17-19(14)16(11-28-17)15-7-9-18(25)24-20(15)26/h4-6,8,10-11,15H,7,9H2,1-3H3,(H,23,27)(H,24,25,26)/t15-/m1/s1
InChIKeyNVVMJLJQVMDICT-OAHLLOKOSA-N
XLogP4.45
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]-2-piperazin-1-ylacetamide
CID 177117602
3-(7-bromobenzo[e][1]benzofuran-1-yl)piperidine-2,6-dione
CID 172538516
3-[7-(methoxymethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 147536967
tert-butyl 4-[2-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]oxyethylamino]piperidine-1-carboxylate
CID 160599860
3-(7-ethenylbenzo[e][1]benzofuran-1-yl)piperidine-2,6-dione
CID 166645438
N-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1,2]benzoxazol-7-yl]acetamide
CID 166649115
(3R)-3-[7-[3-(4-methylpiperazin-1-yl)propoxy]benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 160897263
3-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 147267812
(3S)-3-[7-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 158099478
tert-butyl 4-[2-[1-[(3R)-2,6-dioxopiperidin-3-yl]furo[3,2-f]quinolin-7-yl]oxyethylamino]piperidine-1-carboxylate
CID 166645487
3-(5-amino-1-benzofuran-3-yl)piperidine-2,6-dione;bis(2-amino-N-[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]acetamide);N-[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]propanamide
CID 167687873
(3R)-3-benzo[e][1]benzofuran-1-yl-6-methylidenepiperidin-2-one
CID 161164268

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]carbamate (CID 158099480) is tert-butyl N-[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(ccc3occ([C@H]4CCC(=O)NC4=O)c32)c1.
What is the InChIKey of tert-butyl N-[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]carbamate?
The InChIKey is NVVMJLJQVMDICT-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-22(2,3)29-21(27)23-13-5-6-14-12(10-13)4-8-17-19(14)16(11-28-17)15-7-9-18(25)24-20(15)26/h4-6,8,10-11,15H,7,9H2,1-3H3,(H,23,27)(H,24,25,26)/t15-/m1/s1.
What are the key properties of tert-butyl N-[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]carbamate?
tert-butyl N-[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]carbamate has a molecular weight of 394.43 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]carbamate is sourced from PubChem (CID 158099480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).