[2-(dimethylamino)-3-pyridinyl]methyl 4-oxocyclohexane-1-carboxylate

C15H20N2O3 — CID 155951650

IUPAC[2-(dimethylamino)-3-pyridinyl]methyl 4-oxocyclohexane-1-carboxylate
SMILESCN(C)c1ncccc1COC(=O)C1CCC(=O)CC1
InChIInChI=1S/C15H20N2O3/c1-17(2)14-12(4-3-9-16-14)10-20-15(19)11-5-7-13(18)8-6-11/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyVYGYCNKEGNSPAL-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.95
Rot. Bonds4

About [2-(dimethylamino)-3-pyridinyl]methyl 4-oxocyclohexane-1-carboxylate

[2-(dimethylamino)-3-pyridinyl]methyl 4-oxocyclohexane-1-carboxylate (PubChem CID 155951650) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is [2-(dimethylamino)-3-pyridinyl]methyl 4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-3-pyridinyl]methyl 4-oxocyclohexane-1-carboxylate
PubChem CID155951650
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name[2-(dimethylamino)-3-pyridinyl]methyl 4-oxocyclohexane-1-carboxylate
SMILESCN(C)c1ncccc1COC(=O)C1CCC(=O)CC1
InChIInChI=1S/C15H20N2O3/c1-17(2)14-12(4-3-9-16-14)10-20-15(19)11-5-7-13(18)8-6-11/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyVYGYCNKEGNSPAL-UHFFFAOYSA-N
XLogP1.95
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-3-pyridinyl]methyl 4-oxocyclohexane-1-carboxylate?
The IUPAC name of [2-(dimethylamino)-3-pyridinyl]methyl 4-oxocyclohexane-1-carboxylate (CID 155951650) is [2-(dimethylamino)-3-pyridinyl]methyl 4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-3-pyridinyl]methyl 4-oxocyclohexane-1-carboxylate?
The canonical SMILES for [2-(dimethylamino)-3-pyridinyl]methyl 4-oxocyclohexane-1-carboxylate is CN(C)c1ncccc1COC(=O)C1CCC(=O)CC1.
What is the InChIKey of [2-(dimethylamino)-3-pyridinyl]methyl 4-oxocyclohexane-1-carboxylate?
The InChIKey is VYGYCNKEGNSPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-17(2)14-12(4-3-9-16-14)10-20-15(19)11-5-7-13(18)8-6-11/h3-4,9,11H,5-8,10H2,1-2H3.
What are the key properties of [2-(dimethylamino)-3-pyridinyl]methyl 4-oxocyclohexane-1-carboxylate?
[2-(dimethylamino)-3-pyridinyl]methyl 4-oxocyclohexane-1-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-3-pyridinyl]methyl 4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 155951650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).