1-O-benzyl 4-O-methyl 4-acetamido-2,2,6,6-tetramethylpiperidine-1,4-dicarboxylate

C21H30N2O5 — CID 22766559

IUPAC1-O-benzyl 4-O-methyl 4-acetamido-2,2,6,6-tetramethylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(NC(C)=O)CC(C)(C)N(C(=O)OCc2ccccc2)C(C)(C)C1
InChIInChI=1S/C21H30N2O5/c1-15(24)22-21(17(25)27-6)13-19(2,3)23(20(4,5)14-21)18(26)28-12-16-10-8-7-9-11-16/h7-11H,12-14H2,1-6H3,(H,22,24)
InChIKeyTXHNYVVXSVQOGG-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.02
Rot. Bonds4

About 1-O-benzyl 4-O-methyl 4-acetamido-2,2,6,6-tetramethylpiperidine-1,4-dicarboxylate

1-O-benzyl 4-O-methyl 4-acetamido-2,2,6,6-tetramethylpiperidine-1,4-dicarboxylate (PubChem CID 22766559) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-O-benzyl 4-O-methyl 4-acetamido-2,2,6,6-tetramethylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-methyl 4-acetamido-2,2,6,6-tetramethylpiperidine-1,4-dicarboxylate
PubChem CID22766559
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name1-O-benzyl 4-O-methyl 4-acetamido-2,2,6,6-tetramethylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(NC(C)=O)CC(C)(C)N(C(=O)OCc2ccccc2)C(C)(C)C1
InChIInChI=1S/C21H30N2O5/c1-15(24)22-21(17(25)27-6)13-19(2,3)23(20(4,5)14-21)18(26)28-12-16-10-8-7-9-11-16/h7-11H,12-14H2,1-6H3,(H,22,24)
InChIKeyTXHNYVVXSVQOGG-UHFFFAOYSA-N
XLogP3.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-acetamido-2,2,6,6-tetramethylpiperidine-4-carboxylate
CID 22766588
benzyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 19783758
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876
1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate
CID 70987725
methyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclopropane-1-carboxylate
CID 177254785
methyl 4-(benzylcarbamoylamino)-2,2,6,6-tetramethylpiperidine-4-carboxylate
CID 22766434
benzyl 5-acetamido-1,5-dimethylcycloundecane-1-carboxylate
CID 167189234
1-O-benzyl 3-O-methyl 3-methoxypyrrolidine-1,3-dicarboxylate
CID 58371984
trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
CID 23629479

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-methyl 4-acetamido-2,2,6,6-tetramethylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-methyl 4-acetamido-2,2,6,6-tetramethylpiperidine-1,4-dicarboxylate (CID 22766559) is 1-O-benzyl 4-O-methyl 4-acetamido-2,2,6,6-tetramethylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-methyl 4-acetamido-2,2,6,6-tetramethylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-methyl 4-acetamido-2,2,6,6-tetramethylpiperidine-1,4-dicarboxylate is COC(=O)C1(NC(C)=O)CC(C)(C)N(C(=O)OCc2ccccc2)C(C)(C)C1.
What is the InChIKey of 1-O-benzyl 4-O-methyl 4-acetamido-2,2,6,6-tetramethylpiperidine-1,4-dicarboxylate?
The InChIKey is TXHNYVVXSVQOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-15(24)22-21(17(25)27-6)13-19(2,3)23(20(4,5)14-21)18(26)28-12-16-10-8-7-9-11-16/h7-11H,12-14H2,1-6H3,(H,22,24).
What are the key properties of 1-O-benzyl 4-O-methyl 4-acetamido-2,2,6,6-tetramethylpiperidine-1,4-dicarboxylate?
1-O-benzyl 4-O-methyl 4-acetamido-2,2,6,6-tetramethylpiperidine-1,4-dicarboxylate has a molecular weight of 390.48 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-methyl 4-acetamido-2,2,6,6-tetramethylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 22766559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).