1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate

C18H25NO4 — CID 3340153

IUPAC1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-16(20)15-11-7-8-12-19(15)17(21)22-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3
InChIKeySQJWZSZKXPYXAM-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.52
Rot. Bonds3

About 1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate

1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate (PubChem CID 3340153) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
PubChem CID3340153
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-16(20)15-11-7-8-12-19(15)17(21)22-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3
InChIKeySQJWZSZKXPYXAM-UHFFFAOYSA-N
XLogP3.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
CID 172621004
1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
CID 100995684
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate (CID 3340153) is 1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate is CC(C)(C)OC(=O)C1CCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate?
The InChIKey is SQJWZSZKXPYXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(2,3)23-16(20)15-11-7-8-12-19(15)17(21)22-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3.
What are the key properties of 1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate?
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate is sourced from PubChem (CID 3340153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).