1,1,2,2,2-pentadeuterioethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride

C9H16ClNO2 — CID 171382504

IUPAC1,1,2,2,2-pentadeuterioethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride
SMILESCl.[2H]C([2H])([2H])C([2H])([2H])OC(=O)C1=CCCN(C)C1
InChIInChI=1S/C9H15NO2.ClH/c1-3-12-9(11)8-5-4-6-10(2)7-8;/h5H,3-4,6-7H2,1-2H3;1H/i1D3,3D2;
InChIKeyDMHNLWWLYHVIGL-IYSLTCQOSA-N
MW210.72 g/mol
LogP1.23
Rot. Bonds3

About 1,1,2,2,2-pentadeuterioethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride

1,1,2,2,2-pentadeuterioethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride (PubChem CID 171382504) has the molecular formula C9H16ClNO2 and a molecular weight of 210.72 g/mol. Its IUPAC name is 1,1,2,2,2-pentadeuterioethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride.

Molecular Properties

Compound Name1,1,2,2,2-pentadeuterioethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride
PubChem CID171382504
Molecular FormulaC9H16ClNO2
Molecular Weight210.72 g/mol
Exact Mass210.12
IUPAC Name1,1,2,2,2-pentadeuterioethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride
SMILESCl.[2H]C([2H])([2H])C([2H])([2H])OC(=O)C1=CCCN(C)C1
InChIInChI=1S/C9H15NO2.ClH/c1-3-12-9(11)8-5-4-6-10(2)7-8;/h5H,3-4,6-7H2,1-2H3;1H/i1D3,3D2;
InChIKeyDMHNLWWLYHVIGL-IYSLTCQOSA-N
XLogP1.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.72
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentadeuterioethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride?
The IUPAC name of 1,1,2,2,2-pentadeuterioethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride (CID 171382504) is 1,1,2,2,2-pentadeuterioethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride.
What is the SMILES notation for 1,1,2,2,2-pentadeuterioethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride?
The canonical SMILES for 1,1,2,2,2-pentadeuterioethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride is Cl.[2H]C([2H])([2H])C([2H])([2H])OC(=O)C1=CCCN(C)C1.
What is the InChIKey of 1,1,2,2,2-pentadeuterioethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride?
The InChIKey is DMHNLWWLYHVIGL-IYSLTCQOSA-N. The full InChI is InChI=1S/C9H15NO2.ClH/c1-3-12-9(11)8-5-4-6-10(2)7-8;/h5H,3-4,6-7H2,1-2H3;1H/i1D3,3D2;.
What are the key properties of 1,1,2,2,2-pentadeuterioethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride?
1,1,2,2,2-pentadeuterioethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride has a molecular weight of 210.72 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentadeuterioethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride is sourced from PubChem (CID 171382504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).