ethyl 3,3,5,5-tetradeuterio-1-methyl-4-phenylpiperidine-4-carboxylate

C15H21NO2 — CID 45359019

IUPACethyl 3,3,5,5-tetradeuterio-1-methyl-4-phenylpiperidine-4-carboxylate
SMILES[2H]C1([2H])CN(C)CC([2H])([2H])C1(C(=O)OCC)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3/i9D2,10D2
InChIKeyXADCESSVHJOZHK-YQUBHJMPSA-N
MW251.36 g/mol
LogP2.21
Rot. Bonds3

About ethyl 3,3,5,5-tetradeuterio-1-methyl-4-phenylpiperidine-4-carboxylate

ethyl 3,3,5,5-tetradeuterio-1-methyl-4-phenylpiperidine-4-carboxylate (PubChem CID 45359019) has the molecular formula C15H21NO2 and a molecular weight of 251.36 g/mol. Its IUPAC name is ethyl 3,3,5,5-tetradeuterio-1-methyl-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,3,5,5-tetradeuterio-1-methyl-4-phenylpiperidine-4-carboxylate
PubChem CID45359019
Molecular FormulaC15H21NO2
Molecular Weight251.36 g/mol
Exact Mass251.18
IUPAC Nameethyl 3,3,5,5-tetradeuterio-1-methyl-4-phenylpiperidine-4-carboxylate
SMILES[2H]C1([2H])CN(C)CC([2H])([2H])C1(C(=O)OCC)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3/i9D2,10D2
InChIKeyXADCESSVHJOZHK-YQUBHJMPSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,5,5-tetradeuterio-1-methyl-4-phenylpiperidine-4-carboxylate?
The IUPAC name of ethyl 3,3,5,5-tetradeuterio-1-methyl-4-phenylpiperidine-4-carboxylate (CID 45359019) is ethyl 3,3,5,5-tetradeuterio-1-methyl-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 3,3,5,5-tetradeuterio-1-methyl-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 3,3,5,5-tetradeuterio-1-methyl-4-phenylpiperidine-4-carboxylate is [2H]C1([2H])CN(C)CC([2H])([2H])C1(C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 3,3,5,5-tetradeuterio-1-methyl-4-phenylpiperidine-4-carboxylate?
The InChIKey is XADCESSVHJOZHK-YQUBHJMPSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3/i9D2,10D2.
What are the key properties of ethyl 3,3,5,5-tetradeuterio-1-methyl-4-phenylpiperidine-4-carboxylate?
ethyl 3,3,5,5-tetradeuterio-1-methyl-4-phenylpiperidine-4-carboxylate has a molecular weight of 251.36 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,5,5-tetradeuterio-1-methyl-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 45359019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).