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

C22H29BrN2O5 — CID 24816800

IUPAC1-O-tert-butyl 4-O-methyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H29BrN2O5/c1-21(2,3)29-20(27)25-10-8-22(9-11-25,19(26)28-4)14-17-13-18(24-30-17)15-6-5-7-16(23)12-15/h5-7,12,17H,8-11,13-14H2,1-4H3
InChIKeyTUPORYHUHGZTIH-UHFFFAOYSA-N
MW481.39 g/mol
LogP4.52
Rot. Bonds4

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

1-O-tert-butyl 4-O-methyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate (PubChem CID 24816800) has the molecular formula C22H29BrN2O5 and a molecular weight of 481.39 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-[[3-(3-bromophenyl)-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-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate
PubChem CID24816800
Molecular FormulaC22H29BrN2O5
Molecular Weight481.39 g/mol
Exact Mass480.13
IUPAC Name1-O-tert-butyl 4-O-methyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H29BrN2O5/c1-21(2,3)29-20(27)25-10-8-22(9-11-25,19(26)28-4)14-17-13-18(24-30-17)15-6-5-7-16(23)12-15/h5-7,12,17H,8-11,13-14H2,1-4H3
InChIKeyTUPORYHUHGZTIH-UHFFFAOYSA-N
XLogP4.52
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate
CID 23641173
1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid
CID 23641202
Tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate
CID 24816801
4-[[3-(3-bromophenyl)-2-isoxazolin-5-yl]methyl]-N-(cyclohexylmethyl)isonipecotamide
CID 24820019
1-(6-bromohexanoyl)-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide
CID 24820020
4-[[3-(3-bromophenyl)-2-isoxazolin-5-yl]methyl]-N-heptyl-isonipecotamide
CID 24820079
4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(cyclopentanecarbonyl)piperidine-4-carboxamide
CID 24820089
Tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate
CID 24816802
4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide
CID 24816806
4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(cyclopentanecarbonyl)-N-heptylpiperidine-4-carboxamide
CID 24980482
1-(6-bromohexanoyl)-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide
CID 24980484
4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide
CID 24980544

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[[3-(3-bromophenyl)-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-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate (CID 24816800) is 1-O-tert-butyl 4-O-methyl 4-[[3-(3-bromophenyl)-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-(3-bromophenyl)-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-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate is COC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate?
The InChIKey is TUPORYHUHGZTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O5/c1-21(2,3)29-20(27)25-10-8-22(9-11-25,19(26)28-4)14-17-13-18(24-30-17)15-6-5-7-16(23)12-15/h5-7,12,17H,8-11,13-14H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate has a molecular weight of 481.39 g/mol, XLogP of 4.52, 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-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 24816800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).