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

C28H40BrN3O4 — CID 24816801

IUPACtert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C28H40BrN3O4/c1-27(2,3)35-26(34)32-14-12-28(13-15-32,25(33)30-19-20-8-5-4-6-9-20)18-23-17-24(31-36-23)21-10-7-11-22(29)16-21/h7,10-11,16,20,23H,4-6,8-9,12-15,17-19H2,1-3H3,(H,30,33)
InChIKeyQMTFEMGWCBZTJN-UHFFFAOYSA-N
MW562.55 g/mol
LogP6.05
Rot. Bonds6

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

tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate (PubChem CID 24816801) has the molecular formula C28H40BrN3O4 and a molecular weight of 562.55 g/mol. Its IUPAC name is tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate
PubChem CID24816801
Molecular FormulaC28H40BrN3O4
Molecular Weight562.55 g/mol
Exact Mass561.22
IUPAC Nametert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C28H40BrN3O4/c1-27(2,3)35-26(34)32-14-12-28(13-15-32,25(33)30-19-20-8-5-4-6-9-20)18-23-17-24(31-36-23)21-10-7-11-22(29)16-21/h7,10-11,16,20,23H,4-6,8-9,12-15,17-19H2,1-3H3,(H,30,33)
InChIKeyQMTFEMGWCBZTJN-UHFFFAOYSA-N
XLogP6.05
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide
CID 24816804
4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide
CID 24816805
Tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate
CID 24818129
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
4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(4-fluorophenyl)acetyl]-N-heptylpiperidine-4-carboxamide
CID 24982193
Tert-butyl 4-(benzylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate
CID 25102400
1-(cyclopentanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propylpiperidine-4-carboxamide
CID 25102402
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
Tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate
CID 24816802

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate (CID 24816801) is tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)NCC2CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is QMTFEMGWCBZTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40BrN3O4/c1-27(2,3)35-26(34)32-14-12-28(13-15-32,25(33)30-19-20-8-5-4-6-9-20)18-23-17-24(31-36-23)21-10-7-11-22(29)16-21/h7,10-11,16,20,23H,4-6,8-9,12-15,17-19H2,1-3H3,(H,30,33).
What are the key properties of tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate?
tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 562.55 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 24816801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).