1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate

C18H25NO4 — CID 100995684

IUPAC1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
SMILESCC(C)COC(=O)C1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-14(2)12-22-17(20)16-10-6-7-11-19(16)18(21)23-13-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3
InChIKeyPCGYVHDFDPKOGX-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.38
Rot. Bonds5

About 1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate

1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate (PubChem CID 100995684) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
PubChem CID100995684
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
SMILESCC(C)COC(=O)C1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-14(2)12-22-17(20)16-10-6-7-11-19(16)18(21)23-13-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3
InChIKeyPCGYVHDFDPKOGX-UHFFFAOYSA-N
XLogP3.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 1-benzoylpiperidine-2-carboxylate
CID 100995685
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
2-O-methyl 1-O-(2-methylpropyl) (2R)-piperidine-1,2-dicarboxylate
CID 115536150
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate (CID 100995684) is 1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate is CC(C)COC(=O)C1CCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate?
The InChIKey is PCGYVHDFDPKOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-14(2)12-22-17(20)16-10-6-7-11-19(16)18(21)23-13-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3.
What are the key properties of 1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate?
1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.38, 5 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-(2-methylpropyl) piperidine-1,2-dicarboxylate is sourced from PubChem (CID 100995684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).