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

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

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Related Compounds

(2R)-N,N-dimethyl-2-(2-oxo-1,3-oxazinan-3-yl)-3-phenylpropanamide
CID 95308356
methyl 3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]butanoate
CID 120873006
methyl 3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]butanoate;hydrochloride
CID 120873005
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
methyl (3R)-3-pyrrolidin-1-ylbutanoate
CID 93106309
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938
methyl (3S)-3-piperidin-1-ylbutanoate
CID 93106362
1-[4-(1-phenylpropan-2-yl)piperazin-1-yl]propan-1-one
CID 110399548
methyl 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoate
CID 114337369
oxolan-2-yl-[4-(1-phenylpropan-2-yl)piperazin-1-yl]methanone
CID 110399555
[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]azanium
CID 40562536

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).