tert-butyl 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidine-1-carboxylate

C23H28Cl2N2O4 — CID 59369325

IUPACtert-butyl 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC1
InChIInChI=1S/C23H28Cl2N2O4/c1-23(2,3)30-22(28)27-11-9-15(10-12-27)29-13-16-20(26-31-21(16)14-7-8-14)19-17(24)5-4-6-18(19)25/h4-6,14-15H,7-13H2,1-3H3
InChIKeyZKHBDABIHODVFL-UHFFFAOYSA-N
MW467.39 g/mol
LogP6.44
Rot. Bonds5

About tert-butyl 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidine-1-carboxylate

tert-butyl 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidine-1-carboxylate (PubChem CID 59369325) has the molecular formula C23H28Cl2N2O4 and a molecular weight of 467.39 g/mol. Its IUPAC name is tert-butyl 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidine-1-carboxylate
PubChem CID59369325
Molecular FormulaC23H28Cl2N2O4
Molecular Weight467.39 g/mol
Exact Mass466.14
IUPAC Nametert-butyl 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC1
InChIInChI=1S/C23H28Cl2N2O4/c1-23(2,3)30-22(28)27-11-9-15(10-12-27)29-13-16-20(26-31-21(16)14-7-8-14)19-17(24)5-4-6-18(19)25/h4-6,14-15H,7-13H2,1-3H3
InChIKeyZKHBDABIHODVFL-UHFFFAOYSA-N
XLogP6.44
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.39
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidine-1-carboxylate (CID 59369325) is tert-butyl 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC1.
What is the InChIKey of tert-butyl 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidine-1-carboxylate?
The InChIKey is ZKHBDABIHODVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O4/c1-23(2,3)30-22(28)27-11-9-15(10-12-27)29-13-16-20(26-31-21(16)14-7-8-14)19-17(24)5-4-6-18(19)25/h4-6,14-15H,7-13H2,1-3H3.
What are the key properties of tert-butyl 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidine-1-carboxylate?
tert-butyl 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 467.39 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 59369325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).