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

C28H40ClN3O4 — CID 24818129

IUPACtert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C28H40ClN3O4/c1-27(2,3)35-26(34)32-15-13-28(14-16-32,25(33)30-19-20-7-5-4-6-8-20)18-23-17-24(31-36-23)21-9-11-22(29)12-10-21/h9-12,20,23H,4-8,13-19H2,1-3H3,(H,30,33)
InChIKeyQOKLHNUPWWIVQR-UHFFFAOYSA-N
MW518.10 g/mol
LogP5.94
Rot. Bonds6

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

tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate (PubChem CID 24818129) has the molecular formula C28H40ClN3O4 and a molecular weight of 518.10 g/mol. Its IUPAC name is tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate
PubChem CID24818129
Molecular FormulaC28H40ClN3O4
Molecular Weight518.10 g/mol
Exact Mass517.27
IUPAC Nametert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C28H40ClN3O4/c1-27(2,3)35-26(34)32-15-13-28(14-16-32,25(33)30-19-20-7-5-4-6-8-20)18-23-17-24(31-36-23)21-9-11-22(29)12-10-21/h9-12,20,23H,4-8,13-19H2,1-3H3,(H,30,33)
InChIKeyQOKLHNUPWWIVQR-UHFFFAOYSA-N
XLogP5.94
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.10
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate
CID 24816801
1,1-Dimethylethyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-5-isoxazolyl]methyl]-4-[(heptylamino)carbonyl]-1-piperidinecarboxylate
CID 24816808
1-(6-bromohexanoyl)-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide
CID 24856187
1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide
CID 24856188
1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide
CID 24856204
1-(6-bromohexanoyl)-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide
CID 24856207
4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(4-fluorophenyl)acetyl]-N-heptylpiperidine-4-carboxamide
CID 24856317
4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide
CID 24856318
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-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate
CID 23641025
4-[[3-(4-chlorophenyl)-2-isoxazolin-5-yl]methyl]-N-heptyl-isonipecotamide
CID 24818153

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate (CID 24818129) is tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is QOKLHNUPWWIVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN3O4/c1-27(2,3)35-26(34)32-15-13-28(14-16-32,25(33)30-19-20-7-5-4-6-8-20)18-23-17-24(31-36-23)21-9-11-22(29)12-10-21/h9-12,20,23H,4-8,13-19H2,1-3H3,(H,30,33).
What are the key properties of tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate?
tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 518.10 g/mol, XLogP of 5.94, 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-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 24818129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).