1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate

C14H23NO5 — CID 124585757

IUPAC1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate
SMILESCCOC(=O)[C@@]1(C)CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C14H23NO5/c1-6-19-11(17)14(5)7-8-15(9-10(14)16)12(18)20-13(2,3)4/h6-9H2,1-5H3/t14-/m0/s1
InChIKeyHIKNVKBEOQDCEO-AWEZNQCLSA-N
MW285.34 g/mol
LogP1.77
Rot. Bonds2

About 1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate (PubChem CID 124585757) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate
PubChem CID124585757
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate
SMILESCCOC(=O)[C@@]1(C)CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C14H23NO5/c1-6-19-11(17)14(5)7-8-15(9-10(14)16)12(18)20-13(2,3)4/h6-9H2,1-5H3/t14-/m0/s1
InChIKeyHIKNVKBEOQDCEO-AWEZNQCLSA-N
XLogP1.77
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531
1-O-tert-butyl 4-O-ethyl 4-acetylpiperidine-1,4-dicarboxylate
CID 82124676
1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1,4-dioxane
CID 174806734
1-O-tert-butyl 4-O-ethyl 4-propan-2-ylpiperidine-1,4-dicarboxylate
CID 53393416
4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 132989321
1-O-tert-butyl 4-O-ethyl 4-ethenylpiperidine-1,4-dicarboxylate
CID 118176170
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747
1-O-tert-butyl 3-O-ethyl (3R)-3-methylpiperidine-1,3-dicarboxylate
CID 86306952
1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate
CID 129380086
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
1-O-tert-butyl 3-O-ethyl 3-hydroxypiperidine-1,3-dicarboxylate
CID 117273382
1-O-tert-butyl 3-O-ethyl (3R)-3-fluoropiperidine-1,3-dicarboxylate
CID 86334070

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate (CID 124585757) is 1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate is CCOC(=O)[C@@]1(C)CCN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate?
The InChIKey is HIKNVKBEOQDCEO-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H23NO5/c1-6-19-11(17)14(5)7-8-15(9-10(14)16)12(18)20-13(2,3)4/h6-9H2,1-5H3/t14-/m0/s1.
What are the key properties of 1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.77, 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 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate is sourced from PubChem (CID 124585757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).