1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate

C13H21NO5 — CID 97135989

IUPAC1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CC(=O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO5/c1-5-18-11(16)9-6-10(15)8-14(7-9)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyRIOIEBYUBPFLOY-VIFPVBQESA-N
MW271.31 g/mol
LogP1.38
Rot. Bonds2

About 1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate (PubChem CID 97135989) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate
PubChem CID97135989
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CC(=O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO5/c1-5-18-11(16)9-6-10(15)8-14(7-9)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyRIOIEBYUBPFLOY-VIFPVBQESA-N
XLogP1.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate (CID 97135989) is 1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate is CCOC(=O)[C@H]1CC(=O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate?
The InChIKey is RIOIEBYUBPFLOY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21NO5/c1-5-18-11(16)9-6-10(15)8-14(7-9)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate has a molecular weight of 271.31 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate is sourced from PubChem (CID 97135989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).