methyl 3-[4-[2-(2-oxo-1,3-oxazinan-3-yl)-3-phenylpropanoyl]piperazin-1-yl]butanoate

C22H31N3O5 — CID 119039106

IUPACmethyl 3-[4-[2-(2-oxo-1,3-oxazinan-3-yl)-3-phenylpropanoyl]piperazin-1-yl]butanoate
SMILESCOC(=O)CC(C)N1CCN(C(=O)C(Cc2ccccc2)N2CCCOC2=O)CC1
InChIInChI=1S/C22H31N3O5/c1-17(15-20(26)29-2)23-10-12-24(13-11-23)21(27)19(16-18-7-4-3-5-8-18)25-9-6-14-30-22(25)28/h3-5,7-8,17,19H,6,9-16H2,1-2H3
InChIKeyQUVRZBWXEVAEGU-UHFFFAOYSA-N
MW417.51 g/mol
LogP1.54
Rot. Bonds7

About methyl 3-[4-[2-(2-oxo-1,3-oxazinan-3-yl)-3-phenylpropanoyl]piperazin-1-yl]butanoate

methyl 3-[4-[2-(2-oxo-1,3-oxazinan-3-yl)-3-phenylpropanoyl]piperazin-1-yl]butanoate (PubChem CID 119039106) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 3-[4-[2-(2-oxo-1,3-oxazinan-3-yl)-3-phenylpropanoyl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(2-oxo-1,3-oxazinan-3-yl)-3-phenylpropanoyl]piperazin-1-yl]butanoate
PubChem CID119039106
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Namemethyl 3-[4-[2-(2-oxo-1,3-oxazinan-3-yl)-3-phenylpropanoyl]piperazin-1-yl]butanoate
SMILESCOC(=O)CC(C)N1CCN(C(=O)C(Cc2ccccc2)N2CCCOC2=O)CC1
InChIInChI=1S/C22H31N3O5/c1-17(15-20(26)29-2)23-10-12-24(13-11-23)21(27)19(16-18-7-4-3-5-8-18)25-9-6-14-30-22(25)28/h3-5,7-8,17,19H,6,9-16H2,1-2H3
InChIKeyQUVRZBWXEVAEGU-UHFFFAOYSA-N
XLogP1.54
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(2-oxo-1,3-oxazinan-3-yl)-3-phenylpropanoyl]piperazin-1-yl]butanoate?
The IUPAC name of methyl 3-[4-[2-(2-oxo-1,3-oxazinan-3-yl)-3-phenylpropanoyl]piperazin-1-yl]butanoate (CID 119039106) is methyl 3-[4-[2-(2-oxo-1,3-oxazinan-3-yl)-3-phenylpropanoyl]piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 3-[4-[2-(2-oxo-1,3-oxazinan-3-yl)-3-phenylpropanoyl]piperazin-1-yl]butanoate?
The canonical SMILES for methyl 3-[4-[2-(2-oxo-1,3-oxazinan-3-yl)-3-phenylpropanoyl]piperazin-1-yl]butanoate is COC(=O)CC(C)N1CCN(C(=O)C(Cc2ccccc2)N2CCCOC2=O)CC1.
What is the InChIKey of methyl 3-[4-[2-(2-oxo-1,3-oxazinan-3-yl)-3-phenylpropanoyl]piperazin-1-yl]butanoate?
The InChIKey is QUVRZBWXEVAEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-17(15-20(26)29-2)23-10-12-24(13-11-23)21(27)19(16-18-7-4-3-5-8-18)25-9-6-14-30-22(25)28/h3-5,7-8,17,19H,6,9-16H2,1-2H3.
What are the key properties of methyl 3-[4-[2-(2-oxo-1,3-oxazinan-3-yl)-3-phenylpropanoyl]piperazin-1-yl]butanoate?
methyl 3-[4-[2-(2-oxo-1,3-oxazinan-3-yl)-3-phenylpropanoyl]piperazin-1-yl]butanoate has a molecular weight of 417.51 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(2-oxo-1,3-oxazinan-3-yl)-3-phenylpropanoyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 119039106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).