1,2,3,6-tetrahydropyridin-3-yl 2,2-dimethylpropanoate

C10H17NO2 — CID 146627794

IUPAC1,2,3,6-tetrahydropyridin-3-yl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1C=CCNC1
InChIInChI=1S/C10H17NO2/c1-10(2,3)9(12)13-8-5-4-6-11-7-8/h4-5,8,11H,6-7H2,1-3H3
InChIKeyNUFTYPSDBBCMLG-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.10
Rot. Bonds1

About 1,2,3,6-tetrahydropyridin-3-yl 2,2-dimethylpropanoate

1,2,3,6-tetrahydropyridin-3-yl 2,2-dimethylpropanoate (PubChem CID 146627794) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 1,2,3,6-tetrahydropyridin-3-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1,2,3,6-tetrahydropyridin-3-yl 2,2-dimethylpropanoate
PubChem CID146627794
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name1,2,3,6-tetrahydropyridin-3-yl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1C=CCNC1
InChIInChI=1S/C10H17NO2/c1-10(2,3)9(12)13-8-5-4-6-11-7-8/h4-5,8,11H,6-7H2,1-3H3
InChIKeyNUFTYPSDBBCMLG-UHFFFAOYSA-N
XLogP1.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,6-tetrahydropyridin-3-yl 2,2-dimethylpropanoate?
The IUPAC name of 1,2,3,6-tetrahydropyridin-3-yl 2,2-dimethylpropanoate (CID 146627794) is 1,2,3,6-tetrahydropyridin-3-yl 2,2-dimethylpropanoate.
What is the SMILES notation for 1,2,3,6-tetrahydropyridin-3-yl 2,2-dimethylpropanoate?
The canonical SMILES for 1,2,3,6-tetrahydropyridin-3-yl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1C=CCNC1.
What is the InChIKey of 1,2,3,6-tetrahydropyridin-3-yl 2,2-dimethylpropanoate?
The InChIKey is NUFTYPSDBBCMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-10(2,3)9(12)13-8-5-4-6-11-7-8/h4-5,8,11H,6-7H2,1-3H3.
What are the key properties of 1,2,3,6-tetrahydropyridin-3-yl 2,2-dimethylpropanoate?
1,2,3,6-tetrahydropyridin-3-yl 2,2-dimethylpropanoate has a molecular weight of 183.25 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6-tetrahydropyridin-3-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 146627794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).