ethyl 2-[(2R)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]acetate

C21H25ClN2O5 — CID 42382400

IUPACethyl 2-[(2R)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCCN1Cc1nc(-c2cc3c(cc2Cl)OCO3)oc1C
InChIInChI=1S/C21H25ClN2O5/c1-3-26-20(25)8-14-6-4-5-7-24(14)11-17-13(2)29-21(23-17)15-9-18-19(10-16(15)22)28-12-27-18/h9-10,14H,3-8,11-12H2,1-2H3/t14-/m1/s1
InChIKeyJHXXUHUANQWNOC-CQSZACIVSA-N
MW420.89 g/mol
LogP4.34
Rot. Bonds6

About ethyl 2-[(2R)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]acetate

ethyl 2-[(2R)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]acetate (PubChem CID 42382400) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is ethyl 2-[(2R)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]acetate
PubChem CID42382400
Molecular FormulaC21H25ClN2O5
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC Nameethyl 2-[(2R)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCCN1Cc1nc(-c2cc3c(cc2Cl)OCO3)oc1C
InChIInChI=1S/C21H25ClN2O5/c1-3-26-20(25)8-14-6-4-5-7-24(14)11-17-13(2)29-21(23-17)15-9-18-19(10-16(15)22)28-12-27-18/h9-10,14H,3-8,11-12H2,1-2H3/t14-/m1/s1
InChIKeyJHXXUHUANQWNOC-CQSZACIVSA-N
XLogP4.34
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]acetate (CID 42382400) is ethyl 2-[(2R)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]acetate is CCOC(=O)C[C@H]1CCCCN1Cc1nc(-c2cc3c(cc2Cl)OCO3)oc1C.
What is the InChIKey of ethyl 2-[(2R)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]acetate?
The InChIKey is JHXXUHUANQWNOC-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25ClN2O5/c1-3-26-20(25)8-14-6-4-5-7-24(14)11-17-13(2)29-21(23-17)15-9-18-19(10-16(15)22)28-12-27-18/h9-10,14H,3-8,11-12H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl 2-[(2R)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]acetate?
ethyl 2-[(2R)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]acetate has a molecular weight of 420.89 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]acetate is sourced from PubChem (CID 42382400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).