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

C28H42BrN3O4 — CID 24816802

IUPACtert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate
SMILESCCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H42BrN3O4/c1-5-6-7-8-9-15-30-25(33)28(13-16-32(17-14-28)26(34)35-27(2,3)4)20-23-19-24(31-36-23)21-11-10-12-22(29)18-21/h10-12,18,23H,5-9,13-17,19-20H2,1-4H3,(H,30,33)
InChIKeyHGRQEVDRHKOKSP-UHFFFAOYSA-N
MW564.57 g/mol
LogP6.44
Rot. Bonds10

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

tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate (PubChem CID 24816802) has the molecular formula C28H42BrN3O4 and a molecular weight of 564.57 g/mol. Its IUPAC name is tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate
PubChem CID24816802
Molecular FormulaC28H42BrN3O4
Molecular Weight564.57 g/mol
Exact Mass563.24
IUPAC Nametert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate
SMILESCCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H42BrN3O4/c1-5-6-7-8-9-15-30-25(33)28(13-16-32(17-14-28)26(34)35-27(2,3)4)20-23-19-24(31-36-23)21-11-10-12-22(29)18-21/h10-12,18,23H,5-9,13-17,19-20H2,1-4H3,(H,30,33)
InChIKeyHGRQEVDRHKOKSP-UHFFFAOYSA-N
XLogP6.44
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(1-methylcyclopropanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propylpiperidine-4-carboxamide
CID 23641182
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)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide
CID 24816805
1,1-Dimethylethyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-5-isoxazolyl]methyl]-4-[(heptylamino)carbonyl]-1-piperidinecarboxylate
CID 24816808
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

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-(heptylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate (CID 24816802) is tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)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-(heptylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate is CCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is HGRQEVDRHKOKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42BrN3O4/c1-5-6-7-8-9-15-30-25(33)28(13-16-32(17-14-28)26(34)35-27(2,3)4)20-23-19-24(31-36-23)21-11-10-12-22(29)18-21/h10-12,18,23H,5-9,13-17,19-20H2,1-4H3,(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-(heptylcarbamoyl)piperidine-1-carboxylate?
tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 564.57 g/mol, XLogP of 6.44, 10 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-(heptylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 24816802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).