methyl 2-[(2S)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate

C19H20ClN3O6 — CID 25298378

IUPACmethyl 2-[(2S)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1Cc1nc(-c2cc3c(cc2Cl)OCO3)oc1C
InChIInChI=1S/C19H20ClN3O6/c1-10-13(8-23-4-3-21-18(25)14(23)7-17(24)26-2)22-19(29-10)11-5-15-16(6-12(11)20)28-9-27-15/h5-6,14H,3-4,7-9H2,1-2H3,(H,21,25)/t14-/m0/s1
InChIKeyOFILHODZHCHONU-AWEZNQCLSA-N
MW421.84 g/mol
LogP1.90
Rot. Bonds5

About methyl 2-[(2S)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[(2S)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 25298378) has the molecular formula C19H20ClN3O6 and a molecular weight of 421.84 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate
PubChem CID25298378
Molecular FormulaC19H20ClN3O6
Molecular Weight421.84 g/mol
Exact Mass421.10
IUPAC Namemethyl 2-[(2S)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1Cc1nc(-c2cc3c(cc2Cl)OCO3)oc1C
InChIInChI=1S/C19H20ClN3O6/c1-10-13(8-23-4-3-21-18(25)14(23)7-17(24)26-2)22-19(29-10)11-5-15-16(6-12(11)20)28-9-27-15/h5-6,14H,3-4,7-9H2,1-2H3,(H,21,25)/t14-/m0/s1
InChIKeyOFILHODZHCHONU-AWEZNQCLSA-N
XLogP1.90
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(2S)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate (CID 25298378) is methyl 2-[(2S)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate is COC(=O)C[C@H]1C(=O)NCCN1Cc1nc(-c2cc3c(cc2Cl)OCO3)oc1C.
What is the InChIKey of methyl 2-[(2S)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is OFILHODZHCHONU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20ClN3O6/c1-10-13(8-23-4-3-21-18(25)14(23)7-17(24)26-2)22-19(29-10)11-5-15-16(6-12(11)20)28-9-27-15/h5-6,14H,3-4,7-9H2,1-2H3,(H,21,25)/t14-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[(2S)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 421.84 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 25298378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).