1-(4,4-dimethylpent-2-ynyl)-3-ethylpiperidine-3-carboxylic acid

C15H25NO2 — CID 114190047

IUPAC1-(4,4-dimethylpent-2-ynyl)-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(CC#CC(C)(C)C)C1
InChIInChI=1S/C15H25NO2/c1-5-15(13(17)18)9-7-11-16(12-15)10-6-8-14(2,3)4/h5,7,9-12H2,1-4H3,(H,17,18)
InChIKeyPRHHRLRDPGSLDM-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.61
Rot. Bonds3

About 1-(4,4-dimethylpent-2-ynyl)-3-ethylpiperidine-3-carboxylic acid

1-(4,4-dimethylpent-2-ynyl)-3-ethylpiperidine-3-carboxylic acid (PubChem CID 114190047) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 1-(4,4-dimethylpent-2-ynyl)-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4,4-dimethylpent-2-ynyl)-3-ethylpiperidine-3-carboxylic acid
PubChem CID114190047
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name1-(4,4-dimethylpent-2-ynyl)-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(CC#CC(C)(C)C)C1
InChIInChI=1S/C15H25NO2/c1-5-15(13(17)18)9-7-11-16(12-15)10-6-8-14(2,3)4/h5,7,9-12H2,1-4H3,(H,17,18)
InChIKeyPRHHRLRDPGSLDM-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpent-2-ynyl)-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(4,4-dimethylpent-2-ynyl)-3-ethylpiperidine-3-carboxylic acid (CID 114190047) is 1-(4,4-dimethylpent-2-ynyl)-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4,4-dimethylpent-2-ynyl)-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4,4-dimethylpent-2-ynyl)-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(CC#CC(C)(C)C)C1.
What is the InChIKey of 1-(4,4-dimethylpent-2-ynyl)-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is PRHHRLRDPGSLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-5-15(13(17)18)9-7-11-16(12-15)10-6-8-14(2,3)4/h5,7,9-12H2,1-4H3,(H,17,18).
What are the key properties of 1-(4,4-dimethylpent-2-ynyl)-3-ethylpiperidine-3-carboxylic acid?
1-(4,4-dimethylpent-2-ynyl)-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 251.37 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpent-2-ynyl)-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 114190047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).