tert-butyl 4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]piperidin-3-yl]piperidine-1-carboxylate

C21H34N4O5 — CID 176895166

IUPACtert-butyl 4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]piperidin-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCC(C(=O)NC3CCC(=O)NC3=O)NC2)CC1
InChIInChI=1S/C21H34N4O5/c1-21(2,3)30-20(29)25-10-8-13(9-11-25)14-4-5-15(22-12-14)18(27)23-16-6-7-17(26)24-19(16)28/h13-16,22H,4-12H2,1-3H3,(H,23,27)(H,24,26,28)
InChIKeyBWVNRESSUWCKDS-UHFFFAOYSA-N
MW422.53 g/mol
LogP0.92
Rot. Bonds3

About tert-butyl 4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]piperidin-3-yl]piperidine-1-carboxylate

tert-butyl 4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]piperidin-3-yl]piperidine-1-carboxylate (PubChem CID 176895166) has the molecular formula C21H34N4O5 and a molecular weight of 422.53 g/mol. Its IUPAC name is tert-butyl 4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]piperidin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]piperidin-3-yl]piperidine-1-carboxylate
PubChem CID176895166
Molecular FormulaC21H34N4O5
Molecular Weight422.53 g/mol
Exact Mass422.25
IUPAC Nametert-butyl 4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]piperidin-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCC(C(=O)NC3CCC(=O)NC3=O)NC2)CC1
InChIInChI=1S/C21H34N4O5/c1-21(2,3)30-20(29)25-10-8-13(9-11-25)14-4-5-15(22-12-14)18(27)23-16-6-7-17(26)24-19(16)28/h13-16,22H,4-12H2,1-3H3,(H,23,27)(H,24,26,28)
InChIKeyBWVNRESSUWCKDS-UHFFFAOYSA-N
XLogP0.92
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[(1S,3S,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate
CID 168181251
tert-butyl (2S)-2-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-4,4-difluoropiperidine-1-carboxylate
CID 168182343
tert-butyl (1S,3S,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 168183308
tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate
CID 175856021
tert-butyl (1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 175856047
tert-butyl N-[(2R)-3-(1-methylpiperidin-4-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 21060563
tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 21060569
1-(N-Boc-beta-cyclohexyl-D-alanyl)-4-(1-methylpiperidin-4-yl)piperidine
CID 21060570
4-[5-(4-Ethylpiperidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]piperidine-1-carboxylic acid
CID 23448126
tert-butyl 4-[11-[[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate
CID 46855645
tert-butyl 4-[11-[[(2S)-2-[(3S)-3-butan-2-yl-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate
CID 68205565
tert-butyl N-[(2S)-2-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 69597259

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]piperidin-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]piperidin-3-yl]piperidine-1-carboxylate (CID 176895166) is tert-butyl 4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]piperidin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]piperidin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]piperidin-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCC(C(=O)NC3CCC(=O)NC3=O)NC2)CC1.
What is the InChIKey of tert-butyl 4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]piperidin-3-yl]piperidine-1-carboxylate?
The InChIKey is BWVNRESSUWCKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O5/c1-21(2,3)30-20(29)25-10-8-13(9-11-25)14-4-5-15(22-12-14)18(27)23-16-6-7-17(26)24-19(16)28/h13-16,22H,4-12H2,1-3H3,(H,23,27)(H,24,26,28).
What are the key properties of tert-butyl 4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]piperidin-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]piperidin-3-yl]piperidine-1-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]piperidin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 176895166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).