ethyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C15H25NO4 — CID 66742842

IUPACethyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C15H25NO4/c1-5-15(3,4)12(17)13(18)16-10-8-7-9-11(16)14(19)20-6-2/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyCAXFSIWSCHLEMR-NSHDSACASA-N
MW283.37 g/mol
LogP1.94
Rot. Bonds5

About ethyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

ethyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 66742842) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is ethyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
PubChem CID66742842
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nameethyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C15H25NO4/c1-5-15(3,4)12(17)13(18)16-10-8-7-9-11(16)14(19)20-6-2/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyCAXFSIWSCHLEMR-NSHDSACASA-N
XLogP1.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(21S)-1Aza-4,4-dimethyl-6,19-dioxa-2,3,7,20-tetraoxobicyclo[19.4.0] pentacosane
CID 445646
1-(3,3-Dimethyl-2-oxo-butyryl)-piperidine-2-carboxylic acid 3-cyclohexyl-propyl ester
CID 15380475
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3-cyclohexyl-propyl ester
CID 21258251
Ethyl 1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
CID 9903902
1-tert-Butyl 2-methyl piperidine-1,2-dicarboxylate
CID 10868493
Ethyl 1-(4-acetyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate
CID 9905449
(S)-1-tert-Butyl 2-ethyl 4-oxopiperidine-1,2-dicarboxylate
CID 11369276
1-(2-Oxo-propionyl)-piperidine-2-carboxylic acid ethyl ester
CID 10198461
methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 11129344
(S)-Ethyl 1-(2-methoxy-2-oxoacetyl)piperidine-2-carboxylate
CID 22064769
2,2-Dimethylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 44338392
Ethyl 1-(3-methyl-2-oxobutanoyl)piperidine-2-carboxylate
CID 9816510

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 66742842) is ethyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(C)(C)CC.
What is the InChIKey of ethyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The InChIKey is CAXFSIWSCHLEMR-NSHDSACASA-N. The full InChI is InChI=1S/C15H25NO4/c1-5-15(3,4)12(17)13(18)16-10-8-7-9-11(16)14(19)20-6-2/h11H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
ethyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 66742842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).