1-O-benzyl 2-O-tert-butyl (2S)-4-oxopiperidine-1,2-dicarboxylate

C18H23NO5 — CID 12002596

IUPAC1-O-benzyl 2-O-tert-butyl (2S)-4-oxopiperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC(=O)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO5/c1-18(2,3)24-16(21)15-11-14(20)9-10-19(15)17(22)23-12-13-7-5-4-6-8-13/h4-8,15H,9-12H2,1-3H3/t15-/m0/s1
InChIKeyADMYAXFFLPJLEO-HNNXBMFYSA-N
MW333.38 g/mol
LogP2.70
Rot. Bonds3

About 1-O-benzyl 2-O-tert-butyl (2S)-4-oxopiperidine-1,2-dicarboxylate

1-O-benzyl 2-O-tert-butyl (2S)-4-oxopiperidine-1,2-dicarboxylate (PubChem CID 12002596) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl (2S)-4-oxopiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-tert-butyl (2S)-4-oxopiperidine-1,2-dicarboxylate
PubChem CID12002596
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name1-O-benzyl 2-O-tert-butyl (2S)-4-oxopiperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC(=O)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO5/c1-18(2,3)24-16(21)15-11-14(20)9-10-19(15)17(22)23-12-13-7-5-4-6-8-13/h4-8,15H,9-12H2,1-3H3/t15-/m0/s1
InChIKeyADMYAXFFLPJLEO-HNNXBMFYSA-N
XLogP2.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-tert-butyl (2S)-4-oxopiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-tert-butyl (2S)-4-oxopiperidine-1,2-dicarboxylate (CID 12002596) is 1-O-benzyl 2-O-tert-butyl (2S)-4-oxopiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-tert-butyl (2S)-4-oxopiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-tert-butyl (2S)-4-oxopiperidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1CC(=O)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-tert-butyl (2S)-4-oxopiperidine-1,2-dicarboxylate?
The InChIKey is ADMYAXFFLPJLEO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-18(2,3)24-16(21)15-11-14(20)9-10-19(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-O-benzyl 2-O-tert-butyl (2S)-4-oxopiperidine-1,2-dicarboxylate?
1-O-benzyl 2-O-tert-butyl (2S)-4-oxopiperidine-1,2-dicarboxylate has a molecular weight of 333.38 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-tert-butyl (2S)-4-oxopiperidine-1,2-dicarboxylate is sourced from PubChem (CID 12002596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).