1-benzyl 2-tert-butyl (2S)-5-oxopiperidine-1,2-dicarboxylate

C18H23NO5 — CID 11045869

IUPAC1-O-benzyl 2-O-tert-butyl (2S)-5-oxopiperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(=O)CN1C(=O)OCC2=CC=CC=C2
InChIInChI=1S/C18H23NO5/c1-18(2,3)24-16(21)15-10-9-14(20)11-19(15)17(22)23-12-13-7-5-4-6-8-13/h4-8,15H,9-12H2,1-3H3/t15-/m0/s1
InChIKeyVNEDQUMEBRVGBT-HNNXBMFYSA-N
MW333.40 g/mol
LogP2.50
Rot. Bonds6

About 1-benzyl 2-tert-butyl (2S)-5-oxopiperidine-1,2-dicarboxylate

1-benzyl 2-tert-butyl (2S)-5-oxopiperidine-1,2-dicarboxylate (PubChem CID 11045869) has the molecular formula C18H23NO5 and a molecular weight of 333.40 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl (2S)-5-oxopiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-benzyl 2-tert-butyl (2S)-5-oxopiperidine-1,2-dicarboxylate
PubChem CID11045869
Molecular FormulaC18H23NO5
Molecular Weight333.40 g/mol
Exact Mass333.16
IUPAC Name1-O-benzyl 2-O-tert-butyl (2S)-5-oxopiperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(=O)CN1C(=O)OCC2=CC=CC=C2
InChIInChI=1S/C18H23NO5/c1-18(2,3)24-16(21)15-10-9-14(20)11-19(15)17(22)23-12-13-7-5-4-6-8-13/h4-8,15H,9-12H2,1-3H3/t15-/m0/s1
InChIKeyVNEDQUMEBRVGBT-HNNXBMFYSA-N
XLogP2.50
TPSA72.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity476

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-Diphenyl-1-propyl-1-(3,3-dimethyl-1,2-dioxypentyl)-2-piperidine carboxylate
CID 445644
1-Carbobenzoxy-2-piperidinecarboxylic Acid
CID 4431026
1,3-Diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 44338317
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 44365490
O1-benzyl O2-tert-butyl 2-benzylazetidine-1,2-dicarboxylate
CID 3009564
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
1-Benzyloxycarbonyl-3-piperidone
CID 1514169
benzyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate
CID 10640341
Benzyl 1-(2-methoxy-2-oxoacetyl)piperidine-2-carboxylate
CID 9817974
(S)-1-N-Cbz-Pipecolinic acid
CID 688345
(2R)-1-((Benzyloxy)carbonyl)piperidine-2-carboxylic acid
CID 688346
1-Benzyl 4-tert-butyl 2-methyl piperazine-1,2,4-tricarboxylate
CID 4451965

Frequently Asked Questions

What is the IUPAC name of 1-benzyl 2-tert-butyl (2S)-5-oxopiperidine-1,2-dicarboxylate?
The IUPAC name of 1-benzyl 2-tert-butyl (2S)-5-oxopiperidine-1,2-dicarboxylate (CID 11045869) is 1-O-benzyl 2-O-tert-butyl (2S)-5-oxopiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-benzyl 2-tert-butyl (2S)-5-oxopiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-benzyl 2-tert-butyl (2S)-5-oxopiperidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1CCC(=O)CN1C(=O)OCC2=CC=CC=C2.
What is the InChIKey of 1-benzyl 2-tert-butyl (2S)-5-oxopiperidine-1,2-dicarboxylate?
The InChIKey is VNEDQUMEBRVGBT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-18(2,3)24-16(21)15-10-9-14(20)11-19(15)17(22)23-12-13-7-5-4-6-8-13/h4-8,15H,9-12H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-benzyl 2-tert-butyl (2S)-5-oxopiperidine-1,2-dicarboxylate?
1-benzyl 2-tert-butyl (2S)-5-oxopiperidine-1,2-dicarboxylate has a molecular weight of 333.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl 2-tert-butyl (2S)-5-oxopiperidine-1,2-dicarboxylate is sourced from PubChem (CID 11045869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).