1-O-tert-butyl 4-O-methyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate

C22H29ClN2O5 — CID 23641025

IUPAC1-O-tert-butyl 4-O-methyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H29ClN2O5/c1-21(2,3)29-20(27)25-11-9-22(10-12-25,19(26)28-4)14-17-13-18(24-30-17)15-5-7-16(23)8-6-15/h5-8,17H,9-14H2,1-4H3
InChIKeyKBGKBYKTUJJNAG-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.41
Rot. Bonds4

About 1-O-tert-butyl 4-O-methyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate (PubChem CID 23641025) has the molecular formula C22H29ClN2O5 and a molecular weight of 436.94 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate
PubChem CID23641025
Molecular FormulaC22H29ClN2O5
Molecular Weight436.94 g/mol
Exact Mass436.18
IUPAC Name1-O-tert-butyl 4-O-methyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H29ClN2O5/c1-21(2,3)29-20(27)25-11-9-22(10-12-25,19(26)28-4)14-17-13-18(24-30-17)15-5-7-16(23)8-6-15/h5-8,17H,9-14H2,1-4H3
InChIKeyKBGKBYKTUJJNAG-UHFFFAOYSA-N
XLogP4.41
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate (CID 23641025) is 1-O-tert-butyl 4-O-methyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate is COC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate?
The InChIKey is KBGKBYKTUJJNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O5/c1-21(2,3)29-20(27)25-11-9-22(10-12-25,19(26)28-4)14-17-13-18(24-30-17)15-5-7-16(23)8-6-15/h5-8,17H,9-14H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate has a molecular weight of 436.94 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 23641025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).