ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(2-phenylethyl)piperidine-4-carboxylate

C22H33NO3 — CID 25447850

IUPACethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(2-phenylethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(C[C@H]2CCCCO2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C22H33NO3/c1-2-25-21(24)22(18-20-10-6-7-17-26-20)12-15-23(16-13-22)14-11-19-8-4-3-5-9-19/h3-5,8-9,20H,2,6-7,10-18H2,1H3/t20-/m1/s1
InChIKeyXONWACXKRVAXQD-HXUWFJFHSA-N
MW359.51 g/mol
LogP3.83
Rot. Bonds7

About ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(2-phenylethyl)piperidine-4-carboxylate

ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(2-phenylethyl)piperidine-4-carboxylate (PubChem CID 25447850) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(2-phenylethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(2-phenylethyl)piperidine-4-carboxylate
PubChem CID25447850
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Nameethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(2-phenylethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(C[C@H]2CCCCO2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C22H33NO3/c1-2-25-21(24)22(18-20-10-6-7-17-26-20)12-15-23(16-13-22)14-11-19-8-4-3-5-9-19/h3-5,8-9,20H,2,6-7,10-18H2,1H3/t20-/m1/s1
InChIKeyXONWACXKRVAXQD-HXUWFJFHSA-N
XLogP3.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(2-phenylethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(2-phenylethyl)piperidine-4-carboxylate (CID 25447850) is ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(2-phenylethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(2-phenylethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(2-phenylethyl)piperidine-4-carboxylate is CCOC(=O)C1(C[C@H]2CCCCO2)CCN(CCc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(2-phenylethyl)piperidine-4-carboxylate?
The InChIKey is XONWACXKRVAXQD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H33NO3/c1-2-25-21(24)22(18-20-10-6-7-17-26-20)12-15-23(16-13-22)14-11-19-8-4-3-5-9-19/h3-5,8-9,20H,2,6-7,10-18H2,1H3/t20-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(2-phenylethyl)piperidine-4-carboxylate?
ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(2-phenylethyl)piperidine-4-carboxylate has a molecular weight of 359.51 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(2-phenylethyl)piperidine-4-carboxylate is sourced from PubChem (CID 25447850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).