ethyl 2-(2,5-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoate

C16H29NO3 — CID 116538153

IUPACethyl 2-(2,5-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N1CC(C)CCC1C)C(C)(C)C
InChIInChI=1S/C16H29NO3/c1-7-20-15(19)13(16(4,5)6)14(18)17-10-11(2)8-9-12(17)3/h11-13H,7-10H2,1-6H3
InChIKeyLEUPCCAJVFQPLY-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.86
Rot. Bonds3

About ethyl 2-(2,5-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoate

ethyl 2-(2,5-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoate (PubChem CID 116538153) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is ethyl 2-(2,5-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-(2,5-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoate
PubChem CID116538153
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nameethyl 2-(2,5-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N1CC(C)CCC1C)C(C)(C)C
InChIInChI=1S/C16H29NO3/c1-7-20-15(19)13(16(4,5)6)14(18)17-10-11(2)8-9-12(17)3/h11-13H,7-10H2,1-6H3
InChIKeyLEUPCCAJVFQPLY-UHFFFAOYSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-(2,5-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoate (CID 116538153) is ethyl 2-(2,5-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-(2,5-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-(2,5-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)N1CC(C)CCC1C)C(C)(C)C.
What is the InChIKey of ethyl 2-(2,5-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoate?
The InChIKey is LEUPCCAJVFQPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-7-20-15(19)13(16(4,5)6)14(18)17-10-11(2)8-9-12(17)3/h11-13H,7-10H2,1-6H3.
What are the key properties of ethyl 2-(2,5-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoate?
ethyl 2-(2,5-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoate has a molecular weight of 283.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoate is sourced from PubChem (CID 116538153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).