4-O-acetyl 1-O-tert-butyl piperidine-1,4-dicarboxylate

C13H21NO5 — CID 57051879

IUPAC4-O-acetyl 1-O-tert-butyl piperidine-1,4-dicarboxylate
SMILESCC(=O)OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H21NO5/c1-9(15)18-11(16)10-5-7-14(8-6-10)12(17)19-13(2,3)4/h10H,5-8H2,1-4H3
InChIKeyDPBIUDVYWQJVSC-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.72
Rot. Bonds1

About 4-O-acetyl 1-O-tert-butyl piperidine-1,4-dicarboxylate

4-O-acetyl 1-O-tert-butyl piperidine-1,4-dicarboxylate (PubChem CID 57051879) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 4-O-acetyl 1-O-tert-butyl piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-acetyl 1-O-tert-butyl piperidine-1,4-dicarboxylate
PubChem CID57051879
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name4-O-acetyl 1-O-tert-butyl piperidine-1,4-dicarboxylate
SMILESCC(=O)OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H21NO5/c1-9(15)18-11(16)10-5-7-14(8-6-10)12(17)19-13(2,3)4/h10H,5-8H2,1-4H3
InChIKeyDPBIUDVYWQJVSC-UHFFFAOYSA-N
XLogP1.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N-Boc-4-Piperidinecarboxylic acid methyl ester
CID 392870
1-(tert-Butoxycarbonyl)-4-piperidinecarboxylic acid
CID 392871
1-Tert-butyl 4-ethyl piperidine-1,4-dicarboxylate
CID 2758812
4-Acetyl-piperidine-1-carboxylic acid tert-butyl ester
CID 10987983
1-tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate
CID 15852989
1-[(Tert-butoxy)carbonyl]-4-methylpiperidine-4-carboxylic acid
CID 23282848
Tert-butyl 4-(2-methylpropanoyl)piperidine-1-carboxylate
CID 59668979
1,1-Dimethylethyl 4-methyl-3-oxo-1-piperidinecarboxylate
CID 21955120
Ethyl 1-acetylpiperidine-4-carboxylate
CID 690430
Ethyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
CID 670003
4-Ethyl 1-methyl piperidine-1,4-dicarboxylate
CID 16641058
rac-(3R,4R)-1-[(tert-butoxy)carbonyl]-3-methylpiperidine-4-carboxylic acid
CID 1502006

Frequently Asked Questions

What is the IUPAC name of 4-O-acetyl 1-O-tert-butyl piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-acetyl 1-O-tert-butyl piperidine-1,4-dicarboxylate (CID 57051879) is 4-O-acetyl 1-O-tert-butyl piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-acetyl 1-O-tert-butyl piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-acetyl 1-O-tert-butyl piperidine-1,4-dicarboxylate is CC(=O)OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-O-acetyl 1-O-tert-butyl piperidine-1,4-dicarboxylate?
The InChIKey is DPBIUDVYWQJVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-9(15)18-11(16)10-5-7-14(8-6-10)12(17)19-13(2,3)4/h10H,5-8H2,1-4H3.
What are the key properties of 4-O-acetyl 1-O-tert-butyl piperidine-1,4-dicarboxylate?
4-O-acetyl 1-O-tert-butyl piperidine-1,4-dicarboxylate has a molecular weight of 271.31 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-acetyl 1-O-tert-butyl piperidine-1,4-dicarboxylate is sourced from PubChem (CID 57051879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).