[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C22H32N2O5 — CID 2998360

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1C(C)CCCC1C
InChIInChI=1S/C22H32N2O5/c1-15(2)20(23-22(27)29-13-18-11-6-5-7-12-18)21(26)28-14-19(25)24-16(3)9-8-10-17(24)4/h5-7,11-12,15-17,20H,8-10,13-14H2,1-4H3,(H,23,27)
InChIKeyKYAAXZPXGXRKKK-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.27
Rot. Bonds7

About [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 2998360) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID2998360
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1C(C)CCCC1C
InChIInChI=1S/C22H32N2O5/c1-15(2)20(23-22(27)29-13-18-11-6-5-7-12-18)21(26)28-14-19(25)24-16(3)9-8-10-17(24)4/h5-7,11-12,15-17,20H,8-10,13-14H2,1-4H3,(H,23,27)
InChIKeyKYAAXZPXGXRKKK-UHFFFAOYSA-N
XLogP3.27
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 2998360) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1C(C)CCCC1C.
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is KYAAXZPXGXRKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-15(2)20(23-22(27)29-13-18-11-6-5-7-12-18)21(26)28-14-19(25)24-16(3)9-8-10-17(24)4/h5-7,11-12,15-17,20H,8-10,13-14H2,1-4H3,(H,23,27).
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 404.51 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 2998360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).