methyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate

C20H25N3O4 — CID 42286543

IUPACmethyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
SMILESCCN1CCN(Cc2nc(-c3ccc(C(=O)OC)cc3)oc2C)[C@@H](C)C1=O
InChIInChI=1S/C20H25N3O4/c1-5-22-10-11-23(13(2)19(22)24)12-17-14(3)27-18(21-17)15-6-8-16(9-7-15)20(25)26-4/h6-9,13H,5,10-12H2,1-4H3/t13-/m0/s1
InChIKeyLXKLBLAXHMWSFE-ZDUSSCGKSA-N
MW371.44 g/mol
LogP2.49
Rot. Bonds5

About methyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate

methyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate (PubChem CID 42286543) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
PubChem CID42286543
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Namemethyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
SMILESCCN1CCN(Cc2nc(-c3ccc(C(=O)OC)cc3)oc2C)[C@@H](C)C1=O
InChIInChI=1S/C20H25N3O4/c1-5-22-10-11-23(13(2)19(22)24)12-17-14(3)27-18(21-17)15-6-8-16(9-7-15)20(25)26-4/h6-9,13H,5,10-12H2,1-4H3/t13-/m0/s1
InChIKeyLXKLBLAXHMWSFE-ZDUSSCGKSA-N
XLogP2.49
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-ethyl-3-methylpiperazin-2-one
CID 25278696
ethyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate
CID 28872252
methyl 4-[4-(2,3-dihydroindol-1-ylmethyl)-5-methyl-1,3-oxazol-2-yl]benzoate
CID 20955301
methyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 42244942
methyl 4-[5-methyl-4-[[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate
CID 26336255
methyl 4-[4-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 45171850
methyl 4-[4-[[4-(2-fluorophenoxy)piperidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 42381184
methyl 4-[4-[(2-methoxyethylamino)methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 20955289
(3R)-3-methyl-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one
CID 95560870
methyl 4-[5-methyl-4-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]-1,3-oxazol-2-yl]benzoate
CID 42595758
sodium;tert-butyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]piperidine-1-carboxylate;ethanol;4-[5-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoic acid;hydroxide
CID 158063290
(3S)-1-(2-methoxyethyl)-3-methyl-4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]piperazine-2,5-dione
CID 165420687

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate?
The IUPAC name of methyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate (CID 42286543) is methyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate is CCN1CCN(Cc2nc(-c3ccc(C(=O)OC)cc3)oc2C)[C@@H](C)C1=O.
What is the InChIKey of methyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate?
The InChIKey is LXKLBLAXHMWSFE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-5-22-10-11-23(13(2)19(22)24)12-17-14(3)27-18(21-17)15-6-8-16(9-7-15)20(25)26-4/h6-9,13H,5,10-12H2,1-4H3/t13-/m0/s1.
What are the key properties of methyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate?
methyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate has a molecular weight of 371.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate is sourced from PubChem (CID 42286543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).