methyl 5-tert-butyl-1-[[3-(5-chloro-2-ethoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate

C23H31ClN2O4 — CID 178133061

IUPACmethyl 5-tert-butyl-1-[[3-(5-chloro-2-ethoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
SMILESCCOc1ccc(Cl)cc1-c1cc(CN2CC(C(=O)OC)CC(C(C)(C)C)C2)on1
InChIInChI=1S/C23H31ClN2O4/c1-6-29-21-8-7-17(24)10-19(21)20-11-18(30-25-20)14-26-12-15(22(27)28-5)9-16(13-26)23(2,3)4/h7-8,10-11,15-16H,6,9,12-14H2,1-5H3
InChIKeyBCEKPUHXDSXCNZ-UHFFFAOYSA-N
MW434.96 g/mol
LogP5.05
Rot. Bonds6

About methyl 5-tert-butyl-1-[[3-(5-chloro-2-ethoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate

methyl 5-tert-butyl-1-[[3-(5-chloro-2-ethoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate (PubChem CID 178133061) has the molecular formula C23H31ClN2O4 and a molecular weight of 434.96 g/mol. Its IUPAC name is methyl 5-tert-butyl-1-[[3-(5-chloro-2-ethoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-1-[[3-(5-chloro-2-ethoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
PubChem CID178133061
Molecular FormulaC23H31ClN2O4
Molecular Weight434.96 g/mol
Exact Mass434.20
IUPAC Namemethyl 5-tert-butyl-1-[[3-(5-chloro-2-ethoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
SMILESCCOc1ccc(Cl)cc1-c1cc(CN2CC(C(=O)OC)CC(C(C)(C)C)C2)on1
InChIInChI=1S/C23H31ClN2O4/c1-6-29-21-8-7-17(24)10-19(21)20-11-18(30-25-20)14-26-12-15(22(27)28-5)9-16(13-26)23(2,3)4/h7-8,10-11,15-16H,6,9,12-14H2,1-5H3
InChIKeyBCEKPUHXDSXCNZ-UHFFFAOYSA-N
XLogP5.05
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.96
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-tert-butyl-1-[[3-(5-chloro-2-ethoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-1-[[3-(5-chloro-2-ethoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of methyl 5-tert-butyl-1-[[3-(5-chloro-2-ethoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate (CID 178133061) is methyl 5-tert-butyl-1-[[3-(5-chloro-2-ethoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-1-[[3-(5-chloro-2-ethoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-1-[[3-(5-chloro-2-ethoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate is CCOc1ccc(Cl)cc1-c1cc(CN2CC(C(=O)OC)CC(C(C)(C)C)C2)on1.
What is the InChIKey of methyl 5-tert-butyl-1-[[3-(5-chloro-2-ethoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate?
The InChIKey is BCEKPUHXDSXCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O4/c1-6-29-21-8-7-17(24)10-19(21)20-11-18(30-25-20)14-26-12-15(22(27)28-5)9-16(13-26)23(2,3)4/h7-8,10-11,15-16H,6,9,12-14H2,1-5H3.
What are the key properties of methyl 5-tert-butyl-1-[[3-(5-chloro-2-ethoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate?
methyl 5-tert-butyl-1-[[3-(5-chloro-2-ethoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate has a molecular weight of 434.96 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-1-[[3-(5-chloro-2-ethoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 178133061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).