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

C28H35N3O4 — CID 25102400

IUPACtert-butyl 4-(benzylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC2CC(c3ccccc3)=NO2)(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C28H35N3O4/c1-27(2,3)34-26(33)31-16-14-28(15-17-31,25(32)29-20-21-10-6-4-7-11-21)19-23-18-24(30-35-23)22-12-8-5-9-13-22/h4-13,23H,14-20H2,1-3H3,(H,29,32)
InChIKeyONSUHXQIVHBLOB-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.90
Rot. Bonds6

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

tert-butyl 4-(benzylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate (PubChem CID 25102400) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is tert-butyl 4-(benzylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(benzylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate
PubChem CID25102400
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Nametert-butyl 4-(benzylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC2CC(c3ccccc3)=NO2)(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C28H35N3O4/c1-27(2,3)34-26(33)31-16-14-28(15-17-31,25(32)29-20-21-10-6-4-7-11-21)19-23-18-24(30-35-23)22-12-8-5-9-13-22/h4-13,23H,14-20H2,1-3H3,(H,29,32)
InChIKeyONSUHXQIVHBLOB-UHFFFAOYSA-N
XLogP4.90
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

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
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
Tert-butyl 4-[(4-methoxyphenyl)methylcarbamoyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate
CID 23641180
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-(benzylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(benzylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate (CID 25102400) is tert-butyl 4-(benzylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(benzylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(benzylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC2CC(c3ccccc3)=NO2)(C(=O)NCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(benzylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate?
The InChIKey is ONSUHXQIVHBLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-27(2,3)34-26(33)31-16-14-28(15-17-31,25(32)29-20-21-10-6-4-7-11-21)19-23-18-24(30-35-23)22-12-8-5-9-13-22/h4-13,23H,14-20H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl 4-(benzylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-(benzylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(benzylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 25102400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).