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

C28H43N3O4 — CID 25102399

IUPACtert-butyl 4-(heptylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate
SMILESCCCCCCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H43N3O4/c1-5-6-7-8-12-17-29-25(32)28(15-18-31(19-16-28)26(33)34-27(2,3)4)21-23-20-24(30-35-23)22-13-10-9-11-14-22/h9-11,13-14,23H,5-8,12,15-21H2,1-4H3,(H,29,32)
InChIKeyQOEKJZIVQMRRLD-UHFFFAOYSA-N
MW485.67 g/mol
LogP5.67
Rot. Bonds10

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

tert-butyl 4-(heptylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate (PubChem CID 25102399) has the molecular formula C28H43N3O4 and a molecular weight of 485.67 g/mol. Its IUPAC name is tert-butyl 4-(heptylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(heptylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate
PubChem CID25102399
Molecular FormulaC28H43N3O4
Molecular Weight485.67 g/mol
Exact Mass485.33
IUPAC Nametert-butyl 4-(heptylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate
SMILESCCCCCCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H43N3O4/c1-5-6-7-8-12-17-29-25(32)28(15-18-31(19-16-28)26(33)34-27(2,3)4)21-23-20-24(30-35-23)22-13-10-9-11-14-22/h9-11,13-14,23H,5-8,12,15-21H2,1-4H3,(H,29,32)
InChIKeyQOEKJZIVQMRRLD-UHFFFAOYSA-N
XLogP5.67
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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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
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
1,1-Dimethylethyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-5-isoxazolyl]methyl]-4-[(heptylamino)carbonyl]-1-piperidinecarboxylate
CID 24816808
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-heptyl-isonipecotamide
CID 24820079
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-benzoyl-N-heptyl-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 25163917
N-benzyl-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 42601284
1-[2-(4-fluorophenyl)acetyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propylpiperidine-4-carboxamide
CID 23641183

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(heptylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(heptylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate (CID 25102399) is tert-butyl 4-(heptylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(heptylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(heptylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate is CCCCCCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(heptylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate?
The InChIKey is QOEKJZIVQMRRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O4/c1-5-6-7-8-12-17-29-25(32)28(15-18-31(19-16-28)26(33)34-27(2,3)4)21-23-20-24(30-35-23)22-13-10-9-11-14-22/h9-11,13-14,23H,5-8,12,15-21H2,1-4H3,(H,29,32).
What are the key properties of tert-butyl 4-(heptylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-(heptylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate has a molecular weight of 485.67 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(heptylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 25102399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).